4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H10N4O3S — CID 135399130

IUPAC4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O3S/c12-9-5-10(16)14-11(13-9)19-6-7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H3,12,13,14,16)
InChIKeyRJJRKEFSOZXOAZ-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.55
Rot. Bonds4

About 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135399130) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135399130
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H10N4O3S/c12-9-5-10(16)14-11(13-9)19-6-7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H3,12,13,14,16)
InChIKeyRJJRKEFSOZXOAZ-UHFFFAOYSA-N
XLogP1.55
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-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 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135399130) is 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RJJRKEFSOZXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-9-5-10(16)14-11(13-9)19-6-7-1-3-8(4-2-7)15(17)18/h1-5H,6H2,(H3,12,13,14,16).
What are the key properties of 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 278.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135399130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).