2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

C12H11N5O4S — CID 135447828

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N5O4S/c13-9-5-10(18)16-12(15-9)22-6-11(19)14-7-1-3-8(4-2-7)17(20)21/h1-5H,6H2,(H,14,19)(H3,13,15,16,18)
InChIKeySKFFVTDFZRLOAP-UHFFFAOYSA-N
MW321.32 g/mol
LogP0.99
Rot. Bonds5

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 135447828) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID135447828
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N5O4S/c13-9-5-10(18)16-12(15-9)22-6-11(19)14-7-1-3-8(4-2-7)17(20)21/h1-5H,6H2,(H,14,19)(H3,13,15,16,18)
InChIKeySKFFVTDFZRLOAP-UHFFFAOYSA-N
XLogP0.99
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 135447828) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is SKFFVTDFZRLOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c13-9-5-10(18)16-12(15-9)22-6-11(19)14-7-1-3-8(4-2-7)17(20)21/h1-5H,6H2,(H,14,19)(H3,13,15,16,18).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 321.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 135447828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).