1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C95H85F12N23O9S — CID 165081754

IUPAC1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOCc1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cn[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cscn4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H20F3N7O2.C24H19F3N6O2S.C24H24F3N5O2.C23H22F3N5O3/c1-36-20-8-6-18(7-9-20)33-13-17-10-28-22(29-14-24(25,26)27)32-21(17)34(23(33)35)19-4-2-15(3-5-19)16-11-30-31-12-16;1-35-19-8-6-17(7-9-19)32-11-16-10-28-22(29-13-24(25,26)27)31-21(16)33(23(32)34)18-4-2-15(3-5-18)20-12-36-14-30-20;1-15(2)16-4-6-19(7-5-16)32-21-17(12-28-22(30-21)29-14-24(25,26)27)13-31(23(32)33)18-8-10-20(34-3)11-9-18;1-33-13-15-3-5-18(6-4-15)31-20-16(11-27-21(29-20)28-14-23(24,25)26)12-30(22(31)32)17-7-9-19(34-2)10-8-17/h2-12H,13-14H2,1H3,(H,30,31)(H,28,29,32);2-10,12,14H,11,13H2,1H3,(H,28,29,31);4-12,15H,13-14H2,1-3H3,(H,28,29,30);3-11H,12-14H2,1-2H3,(H,27,28,29)
InChIKeyVFXFKOKASKPPIR-UHFFFAOYSA-N
MW1952.92 g/mol
LogP21.73
Rot. Bonds25

About 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165081754) has the molecular formula C95H85F12N23O9S and a molecular weight of 1952.92 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165081754
Molecular FormulaC95H85F12N23O9S
Molecular Weight1952.92 g/mol
Exact Mass1951.64
IUPAC Name1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOCc1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cn[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cscn4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H20F3N7O2.C24H19F3N6O2S.C24H24F3N5O2.C23H22F3N5O3/c1-36-20-8-6-18(7-9-20)33-13-17-10-28-22(29-14-24(25,26)27)32-21(17)34(23(33)35)19-4-2-15(3-5-19)16-11-30-31-12-16;1-35-19-8-6-17(7-9-19)32-11-16-10-28-22(29-13-24(25,26)27)31-21(16)33(23(32)34)18-4-2-15(3-5-18)20-12-36-14-30-20;1-15(2)16-4-6-19(7-5-16)32-21-17(12-28-22(30-21)29-14-24(25,26)27)13-31(23(32)33)18-8-10-20(34-3)11-9-18;1-33-13-15-3-5-18(6-4-15)31-20-16(11-27-21(29-20)28-14-23(24,25)26)12-30(22(31)32)17-7-9-19(34-2)10-8-17/h2-12H,13-14H2,1H3,(H,30,31)(H,28,29,32);2-10,12,14H,11,13H2,1H3,(H,28,29,31);4-12,15H,13-14H2,1-3H3,(H,28,29,30);3-11H,12-14H2,1-2H3,(H,27,28,29)
InChIKeyVFXFKOKASKPPIR-UHFFFAOYSA-N
XLogP21.73
TPSA333.16 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.92
LogP ≤ 521.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-cyclopropyl-1H-pyrazol-5-yl)ethyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(5-methoxy-3H-indol-2-yl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-[2-(1-pyridin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine
CID 159016252
4-[2-(3-cyclopropyl-1H-pyrazol-5-yl)ethyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(5-methoxy-3H-indol-2-yl)ethyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidine-2,4-diamine;4-(2,3-dimethylphenyl)-6-[2-(1-pyridin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethyl]pyrimidin-2-amine
CID 160313937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165081754) is 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COCc1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cn[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cscn4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VFXFKOKASKPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2.C24H19F3N6O2S.C24H24F3N5O2.C23H22F3N5O3/c1-36-20-8-6-18(7-9-20)33-13-17-10-28-22(29-14-24(25,26)27)32-21(17)34(23(33)35)19-4-2-15(3-5-19)16-11-30-31-12-16;1-35-19-8-6-17(7-9-19)32-11-16-10-28-22(29-13-24(25,26)27)31-21(16)33(23(32)34)18-4-2-15(3-5-18)20-12-36-14-30-20;1-15(2)16-4-6-19(7-5-16)32-21-17(12-28-22(30-21)29-14-24(25,26)27)13-31(23(32)33)18-8-10-20(34-3)11-9-18;1-33-13-15-3-5-18(6-4-15)31-20-16(11-27-21(29-20)28-14-23(24,25)26)12-30(22(31)32)17-7-9-19(34-2)10-8-17/h2-12H,13-14H2,1H3,(H,30,31)(H,28,29,32);2-10,12,14H,11,13H2,1H3,(H,28,29,31);4-12,15H,13-14H2,1-3H3,(H,28,29,30);3-11H,12-14H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1952.92 g/mol, XLogP of 21.73, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).