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

C27H25Cl2N5O3 — CID 86766987

IUPAC4-(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
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2)C3=O)c(OC)n1
InChIInChI=1S/C27H25Cl2N5O3/c1-14(2)33-23-21(31-24(33)20-13-30-27(37-5)32-25(20)36-4)26(35)34(18-8-6-7-16(28)12-18)22(23)19-10-9-17(29)11-15(19)3/h6-14,22H,1-5H3
InChIKeyLKQMLLDUNCKLBG-UHFFFAOYSA-N
MW538.44 g/mol
LogP6.30
Rot. Bonds6

About 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

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 (PubChem CID 86766987) has the molecular formula C27H25Cl2N5O3 and a molecular weight of 538.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID86766987
Molecular FormulaC27H25Cl2N5O3
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC Name4-(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
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2)C3=O)c(OC)n1
InChIInChI=1S/C27H25Cl2N5O3/c1-14(2)33-23-21(31-24(33)20-13-30-27(37-5)32-25(20)36-4)26(35)34(18-8-6-7-16(28)12-18)22(23)19-10-9-17(29)11-15(19)3/h6-14,22H,1-5H3
InChIKeyLKQMLLDUNCKLBG-UHFFFAOYSA-N
XLogP6.30
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(3-hydroxy-3-methylazetidin-1-yl)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766894
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
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
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
(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-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678261
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
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-[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
(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
(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500182
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2)C3=O)c(OC)n1.
What is the InChIKey of 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?
The InChIKey is LKQMLLDUNCKLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O3/c1-14(2)33-23-21(31-24(33)20-13-30-27(37-5)32-25(20)36-4)26(35)34(18-8-6-7-16(28)12-18)22(23)19-10-9-17(29)11-15(19)3/h6-14,22H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 538.44 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86766987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).