1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane

C99H115BBrF9N18O8Si2 — CID 165036375

IUPAC1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cc[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C34H41F3N6O2Si.C25H21F3N6O2.C21H17BrF3N5O2.C19H36BNO2Si/c1-22(2)46(23(3)4,24(5)6)41-17-16-26(19-41)25-8-10-29(11-9-25)43-31-27(18-38-32(40-31)39-21-34(35,36)37)20-42(33(43)44)28-12-14-30(45-7)15-13-28;1-36-21-8-6-19(7-9-21)33-14-18-13-30-23(31-15-25(26,27)28)32-22(18)34(24(33)35)20-4-2-16(3-5-20)17-10-11-29-12-17;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20/h8-19,22-24H,20-21H2,1-7H3,(H,38,39,40);2-13,29H,14-15H2,1H3,(H,30,31,32);2-10H,11-12H2,1H3,(H,26,27,28);11-16H,1-10H3
InChIKeyNLAFQNHFNXXFES-UHFFFAOYSA-N
MW2003.00 g/mol
LogP25.27
Rot. Bonds26

About 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane (PubChem CID 165036375) has the molecular formula C99H115BBrF9N18O8Si2 and a molecular weight of 2003.00 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane
PubChem CID165036375
Molecular FormulaC99H115BBrF9N18O8Si2
Molecular Weight2003.00 g/mol
Exact Mass2000.78
IUPAC Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cc[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C34H41F3N6O2Si.C25H21F3N6O2.C21H17BrF3N5O2.C19H36BNO2Si/c1-22(2)46(23(3)4,24(5)6)41-17-16-26(19-41)25-8-10-29(11-9-25)43-31-27(18-38-32(40-31)39-21-34(35,36)37)20-42(33(43)44)28-12-14-30(45-7)15-13-28;1-36-21-8-6-19(7-9-21)33-14-18-13-30-23(31-15-25(26,27)28)32-22(18)34(24(33)35)20-4-2-16(3-5-20)17-10-11-29-12-17;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20/h8-19,22-24H,20-21H2,1-7H3,(H,38,39,40);2-13,29H,14-15H2,1H3,(H,30,31,32);2-10H,11-12H2,1H3,(H,26,27,28);11-16H,1-10H3
InChIKeyNLAFQNHFNXXFES-UHFFFAOYSA-N
XLogP25.27
TPSA255.88 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.00
LogP ≤ 525.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane with MolForge

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Related Compounds

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165061852
4-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]imidazol-2-one);1-[(3-methoxyphenyl)methyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazol-2-one
CID 161641654

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane (CID 165036375) is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane is CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cc[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccn([Si](C(C)C)(C(C)C)C(C)C)c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane?
The InChIKey is NLAFQNHFNXXFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O2Si.C25H21F3N6O2.C21H17BrF3N5O2.C19H36BNO2Si/c1-22(2)46(23(3)4,24(5)6)41-17-16-26(19-41)25-8-10-29(11-9-25)43-31-27(18-38-32(40-31)39-21-34(35,36)37)20-42(33(43)44)28-12-14-30(45-7)15-13-28;1-36-21-8-6-19(7-9-21)33-14-18-13-30-23(31-15-25(26,27)28)32-22(18)34(24(33)35)20-4-2-16(3-5-20)17-10-11-29-12-17;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20/h8-19,22-24H,20-21H2,1-7H3,(H,38,39,40);2-13,29H,14-15H2,1H3,(H,30,31,32);2-10H,11-12H2,1H3,(H,26,27,28);11-16H,1-10H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane?
1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane has a molecular weight of 2003.00 g/mol, XLogP of 25.27, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-1-[4-[1-tri(propan-2-yl)silylpyrrol-3-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;tri(propan-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]silane is sourced from PubChem (CID 165036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).