1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C28H32ClF3N8O5 — CID 178145825

IUPAC1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(c1cccc(OC)c1Cl)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C28H32ClF3N8O5/c1-16(28(30,31)32)38-15-17-14-33-26(35-25(17)39(27(38)41)19-8-7-9-22(44-5)24(19)29)34-18-12-21(40(42)43)20(13-23(18)45-6)37(4)11-10-36(2)3/h7-9,12-14,16H,10-11,15H2,1-6H3,(H,33,34,35)/t16-/m0/s1
InChIKeySXICFZQHXFUKOB-INIZCTEOSA-N
MW653.06 g/mol
LogP5.82
Rot. Bonds11

About 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 178145825) has the molecular formula C28H32ClF3N8O5 and a molecular weight of 653.06 g/mol. Its IUPAC name is 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID178145825
Molecular FormulaC28H32ClF3N8O5
Molecular Weight653.06 g/mol
Exact Mass652.21
IUPAC Name1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(c1cccc(OC)c1Cl)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C28H32ClF3N8O5/c1-16(28(30,31)32)38-15-17-14-33-26(35-25(17)39(27(38)41)19-8-7-9-22(44-5)24(19)29)34-18-12-21(40(42)43)20(13-23(18)45-6)37(4)11-10-36(2)3/h7-9,12-14,16H,10-11,15H2,1-6H3,(H,33,34,35)/t16-/m0/s1
InChIKeySXICFZQHXFUKOB-INIZCTEOSA-N
XLogP5.82
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 178145808
N-[5-[[1-(2,3-dihydro-1-benzofuran-7-yl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 178145723
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-(thian-4-yl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 178145747
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 178145758
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-methylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 129226116
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 171500385
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbohydrazide
CID 118514909
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118521770
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140
1-N-[4-[6-chloro-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 178090236
1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 140816847

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 178145825) is 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2c(n1)N(c1cccc(OC)c1Cl)C(=O)N([C@@H](C)C(F)(F)F)C2.
What is the InChIKey of 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SXICFZQHXFUKOB-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32ClF3N8O5/c1-16(28(30,31)32)38-15-17-14-33-26(35-25(17)39(27(38)41)19-8-7-9-22(44-5)24(19)29)34-18-12-21(40(42)43)20(13-23(18)45-6)37(4)11-10-36(2)3/h7-9,12-14,16H,10-11,15H2,1-6H3,(H,33,34,35)/t16-/m0/s1.
What are the key properties of 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 653.06 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 178145825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).