4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H27ClN6O4 — CID 86767049

IUPAC4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)cc(=O)n2C)C3=O)c(OC)n1
InChIInChI=1S/C27H27ClN6O4/c1-14(2)33-23-21(30-24(33)18-13-29-27(38-6)31-25(18)37-5)26(36)34(19-11-15(3)12-20(35)32(19)4)22(23)16-7-9-17(28)10-8-16/h7-14,22H,1-6H3
InChIKeyKEIMAURQUMCKHJ-UHFFFAOYSA-N
MW535.00 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86767049) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86767049
Molecular FormulaC27H27ClN6O4
Molecular Weight535.00 g/mol
Exact Mass534.18
IUPAC Name4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)cc(=O)n2C)C3=O)c(OC)n1
InChIInChI=1S/C27H27ClN6O4/c1-14(2)33-23-21(30-24(33)18-13-29-27(38-6)31-25(18)37-5)26(36)34(19-11-15(3)12-20(35)32(19)4)22(23)16-7-9-17(28)10-8-16/h7-14,22H,1-6H3
InChIKeyKEIMAURQUMCKHJ-UHFFFAOYSA-N
XLogP4.35
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Related Compounds

(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679278
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
4-(4-chlorophenyl)-5-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500058
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 146300289
(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-(1-hydroxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 134186810
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096
(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137137008
5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766877
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679931
(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500184

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86767049) is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)cc(=O)n2C)C3=O)c(OC)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is KEIMAURQUMCKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-14(2)33-23-21(30-24(33)18-13-29-27(38-6)31-25(18)37-5)26(36)34(19-11-15(3)12-20(35)32(19)4)22(23)16-7-9-17(28)10-8-16/h7-14,22H,1-6H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 535.00 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86767049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).