2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C13H11N5O3S — CID 135511915

IUPAC2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)
InChIKeyIXCJWBJTGZAHRW-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.20
Rot. Bonds3

About 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135511915) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135511915
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)
InChIKeyIXCJWBJTGZAHRW-UHFFFAOYSA-N
XLogP2.20
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135511915) is 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IXCJWBJTGZAHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19).
What are the key properties of 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 317.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135511915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).