7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C25H25N3O — CID 137224936

IUPAC7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C25H25N3O/c1-17-26-24-22(25(29)27-17)21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)28(24)20-15-9-4-10-16-20/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,27,29)
InChIKeyWQFUVXXGBKADAE-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.87
Rot. Bonds3

About 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137224936) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137224936
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C25H25N3O/c1-17-26-24-22(25(29)27-17)21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)28(24)20-15-9-4-10-16-20/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,27,29)
InChIKeyWQFUVXXGBKADAE-UHFFFAOYSA-N
XLogP5.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrolo-pyrimidone, 12
CID 135524115
2-Benzyl-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524134
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135463744
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
N-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 145945998
Pyrrolo-pyrimidone, 13
CID 135524133
N-[3-[3-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 168299514
7-(4-Fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-ol
CID 135500640
9-Phenyl-9H-1,3,9-triaza-fluoren-4-ol
CID 136044063
9-Phenyl-6,7,8,9-tetrahydro-5H-1,3,9-triaza-fluoren-4-ol
CID 136056551
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137224936) is 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1nc2c(c(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WQFUVXXGBKADAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-17-26-24-22(25(29)27-17)21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)28(24)20-15-9-4-10-16-20/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,27,29).
What are the key properties of 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137224936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).