6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C21H25N3O3 — CID 1317004

IUPAC6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-22-17-13-24(15-7-5-4-6-8-15)19(14-9-11-16(27-3)12-10-14)18(17)20(25)23(2)21(22)26/h9-13,15H,4-8H2,1-3H3
InChIKeyFCMJLUFSEVSFNT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.22
Rot. Bonds3

About 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1317004) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1317004
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-22-17-13-24(15-7-5-4-6-8-15)19(14-9-11-16(27-3)12-10-14)18(17)20(25)23(2)21(22)26/h9-13,15H,4-8H2,1-3H3
InChIKeyFCMJLUFSEVSFNT-UHFFFAOYSA-N
XLogP3.22
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-Hydroxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2011795
1-isobutyl-6-(4-methoxybenzyl)-3-methyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 10246701
6-(2-hydroxyphenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 2913082
6-(2-Hydroxy-phenyl)-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 653759
6-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663983
5-(4-methoxyphenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664086
6-butyl-11-(4-methoxyphenyl)-7,9-dimethylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014909
11-(4-methoxyphenyl)-7,9-dimethyl-6-phenylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014910
11-(4-methoxyphenyl)-7,9-dimethyl-6-(3-methylphenyl)pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014913
3-(4-Methoxyphenyl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 9884065
7-Fluoro-3-(4-methoxyphenyl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 10569929
3-(4-Methoxyphenyl)-6-methyl-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 10593763

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1317004) is 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1.
What is the InChIKey of 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is FCMJLUFSEVSFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-17-13-24(15-7-5-4-6-8-15)19(14-9-11-16(27-3)12-10-14)18(17)20(25)23(2)21(22)26/h9-13,15H,4-8H2,1-3H3.
What are the key properties of 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 367.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1317004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).