1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C88H74F15N21O11S — CID 164988820

IUPAC1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cn3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4sccc4c3)C2=O)cc1
InChIInChI=1S/C23H18F3N5O2S.C22H17F6N5O3.C22H20F3N5O3.C21H19F3N6O3/c1-33-18-5-2-16(3-6-18)30-12-15-11-27-21(28-13-23(24,25)26)29-20(15)31(22(30)32)17-4-7-19-14(10-17)8-9-34-19;1-35-16-6-2-14(3-7-16)32-11-13-10-29-19(30-12-21(23,24)25)31-18(13)33(20(32)34)15-4-8-17(9-5-15)36-22(26,27)28;1-32-17-7-3-15(4-8-17)29-12-14-11-26-20(27-13-22(23,24)25)28-19(14)30(21(29)31)16-5-9-18(33-2)10-6-16;1-32-15-5-3-14(4-6-15)29-11-13-9-26-19(27-12-21(22,23)24)28-18(13)30(20(29)31)17-8-7-16(33-2)10-25-17/h2-11H,12-13H2,1H3,(H,27,28,29);2-10H,11-12H2,1H3,(H,29,30,31);3-11H,12-13H2,1-2H3,(H,26,27,28);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyGNZOEWBBAZLJHP-UHFFFAOYSA-N
MW1918.73 g/mol
LogP20.48
Rot. Bonds23

About 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 164988820) has the molecular formula C88H74F15N21O11S and a molecular weight of 1918.73 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID164988820
Molecular FormulaC88H74F15N21O11S
Molecular Weight1918.73 g/mol
Exact Mass1917.54
IUPAC Name1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cn3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4sccc4c3)C2=O)cc1
InChIInChI=1S/C23H18F3N5O2S.C22H17F6N5O3.C22H20F3N5O3.C21H19F3N6O3/c1-33-18-5-2-16(3-6-18)30-12-15-11-27-21(28-13-23(24,25)26)29-20(15)31(22(30)32)17-4-7-19-14(10-17)8-9-34-19;1-35-16-6-2-14(3-7-16)32-11-13-10-29-19(30-12-21(23,24)25)31-18(13)33(20(32)34)15-4-8-17(9-5-15)36-22(26,27)28;1-32-17-7-3-15(4-8-17)29-12-14-11-26-20(27-13-22(23,24)25)28-19(14)30(21(29)31)16-5-9-18(33-2)10-6-16;1-32-15-5-3-14(4-6-15)29-11-13-9-26-19(27-12-21(22,23)24)28-18(13)30(20(29)31)17-8-7-16(33-2)10-25-17/h2-11H,12-13H2,1H3,(H,27,28,29);2-10H,11-12H2,1H3,(H,29,30,31);3-11H,12-13H2,1-2H3,(H,26,27,28);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyGNZOEWBBAZLJHP-UHFFFAOYSA-N
XLogP20.48
TPSA322.94 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.73
LogP ≤ 520.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 10370399
3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155055142
1-(4-chlorophenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 165071183
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163679428
methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate
CID 69189263
7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155054939
3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 164760265
3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 168801439
3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163427013
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438760
2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 162351284

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 164988820) is 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC)cn3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4sccc4c3)C2=O)cc1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is GNZOEWBBAZLJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S.C22H17F6N5O3.C22H20F3N5O3.C21H19F3N6O3/c1-33-18-5-2-16(3-6-18)30-12-15-11-27-21(28-13-23(24,25)26)29-20(15)31(22(30)32)17-4-7-19-14(10-17)8-9-34-19;1-35-16-6-2-14(3-7-16)32-11-13-10-29-19(30-12-21(23,24)25)31-18(13)33(20(32)34)15-4-8-17(9-5-15)36-22(26,27)28;1-32-17-7-3-15(4-8-17)29-12-14-11-26-20(27-13-22(23,24)25)28-19(14)30(21(29)31)16-5-9-18(33-2)10-6-16;1-32-15-5-3-14(4-6-15)29-11-13-9-26-19(27-12-21(22,23)24)28-18(13)30(20(29)31)17-8-7-16(33-2)10-25-17/h2-11H,12-13H2,1H3,(H,27,28,29);2-10H,11-12H2,1H3,(H,29,30,31);3-11H,12-13H2,1-2H3,(H,26,27,28);3-10H,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1918.73 g/mol, XLogP of 20.48, 23 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1,3-bis(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(5-methoxy-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 164988820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).