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

C13H10N6O5S — CID 135964419

IUPAC2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N6O5S/c1-5-10(9-11(15-5)16-13(14)17-12(9)20)25-8-3-6(18(21)22)2-7(4-8)19(23)24/h2-4H,1H3,(H4,14,15,16,17,20)
InChIKeyIYPMQKXLCJQBQC-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.11
Rot. Bonds4

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

2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135964419) has the molecular formula C13H10N6O5S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135964419
Molecular FormulaC13H10N6O5S
Molecular Weight362.33 g/mol
Exact Mass362.04
IUPAC Name2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N6O5S/c1-5-10(9-11(15-5)16-13(14)17-12(9)20)25-8-3-6(18(21)22)2-7(4-8)19(23)24/h2-4H,1H3,(H4,14,15,16,17,20)
InChIKeyIYPMQKXLCJQBQC-UHFFFAOYSA-N
XLogP2.11
TPSA173.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-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-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135964419) is 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IYPMQKXLCJQBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O5S/c1-5-10(9-11(15-5)16-13(14)17-12(9)20)25-8-3-6(18(21)22)2-7(4-8)19(23)24/h2-4H,1H3,(H4,14,15,16,17,20).
What are the key properties of 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 362.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,5-dinitrophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135964419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).