2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C27H32N4O4 — CID 123592102

IUPAC2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCOc1ncc(-c2cc3c(n2C(C)C)C(c2ccccc2)N(C2CCC(O)CC2)C3=O)c(OC)n1
InChIInChI=1S/C27H32N4O4/c1-16(2)30-22(21-15-28-27(35-4)29-25(21)34-3)14-20-24(30)23(17-8-6-5-7-9-17)31(26(20)33)18-10-12-19(32)13-11-18/h5-9,14-16,18-19,23,32H,10-13H2,1-4H3
InChIKeyMOPLZEBUWYYZAQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.39
Rot. Bonds6

About 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 123592102) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID123592102
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCOc1ncc(-c2cc3c(n2C(C)C)C(c2ccccc2)N(C2CCC(O)CC2)C3=O)c(OC)n1
InChIInChI=1S/C27H32N4O4/c1-16(2)30-22(21-15-28-27(35-4)29-25(21)34-3)14-20-24(30)23(17-8-6-5-7-9-17)31(26(20)33)18-10-12-19(32)13-11-18/h5-9,14-16,18-19,23,32H,10-13H2,1-4H3
InChIKeyMOPLZEBUWYYZAQ-UHFFFAOYSA-N
XLogP4.39
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one with MolForge

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Related Compounds

4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703209
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
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-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 90058290
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
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
CID 152837104
CID 152837104
(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
2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058440
tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate
CID 137301307

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 123592102) is 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is COc1ncc(-c2cc3c(n2C(C)C)C(c2ccccc2)N(C2CCC(O)CC2)C3=O)c(OC)n1.
What is the InChIKey of 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is MOPLZEBUWYYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-16(2)30-22(21-15-28-27(35-4)29-25(21)34-3)14-20-24(30)23(17-8-6-5-7-9-17)31(26(20)33)18-10-12-19(32)13-11-18/h5-9,14-16,18-19,23,32H,10-13H2,1-4H3.
What are the key properties of 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 476.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 123592102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).