6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C17H21N3O3 — CID 4916133

IUPAC6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)C(c1ccc(O)cc1)NC(=O)N2C
InChIInChI=1S/C17H21N3O3/c1-3-4-9-20-10-13-14(16(20)22)15(18-17(23)19(13)2)11-5-7-12(21)8-6-11/h5-8,15,21H,3-4,9-10H2,1-2H3,(H,18,23)
InChIKeyVJMHDXOCXUHOFS-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.98
Rot. Bonds4

About 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4916133) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4916133
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)C(c1ccc(O)cc1)NC(=O)N2C
InChIInChI=1S/C17H21N3O3/c1-3-4-9-20-10-13-14(16(20)22)15(18-17(23)19(13)2)11-5-7-12(21)8-6-11/h5-8,15,21H,3-4,9-10H2,1-2H3,(H,18,23)
InChIKeyVJMHDXOCXUHOFS-UHFFFAOYSA-N
XLogP1.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-bis(4-hydroxyphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4917496
4-(4-hydroxyphenyl)-1-methyl-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3851827
Hexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 656213
N,N-diethyl-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 145975207
Methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2829275
3-Ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
CID 71396710
[4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 4650306
Cyclopentyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855167
5-Acetyl-6-(4-hydroxyphenyl)-4-methyl-2-thioxo-1,3,6-trihydropyrimidine
CID 2843598
N-(cyclohexylmethyl)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 57403515
(4S)-4-(4-hydroxyphenyl)-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
CID 46211601
(4S)-4-(4-hydroxyphenyl)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
CID 46211602

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4916133) is 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCCCN1CC2=C(C1=O)C(c1ccc(O)cc1)NC(=O)N2C.
What is the InChIKey of 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is VJMHDXOCXUHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-4-9-20-10-13-14(16(20)22)15(18-17(23)19(13)2)11-5-7-12(21)8-6-11/h5-8,15,21H,3-4,9-10H2,1-2H3,(H,18,23).
What are the key properties of 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 315.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4916133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).