2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide

C13H13N5O4S — CID 135574679

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O4S/c1-7-8(3-2-4-9(7)18(21)22)15-12(20)6-23-13-16-10(14)5-11(19)17-13/h2-5H,6H2,1H3,(H,15,20)(H3,14,16,17,19)
InChIKeyZSXQRSOVYVYJIU-UHFFFAOYSA-N
MW335.35 g/mol
LogP1.30
Rot. Bonds5

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 135574679) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID135574679
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O4S/c1-7-8(3-2-4-9(7)18(21)22)15-12(20)6-23-13-16-10(14)5-11(19)17-13/h2-5H,6H2,1H3,(H,15,20)(H3,14,16,17,19)
InChIKeyZSXQRSOVYVYJIU-UHFFFAOYSA-N
XLogP1.30
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.30
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'}

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide 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

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 135514872
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 135442475
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135458586
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 135990153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 135574679) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is ZSXQRSOVYVYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-7-8(3-2-4-9(7)18(21)22)15-12(20)6-23-13-16-10(14)5-11(19)17-13/h2-5H,6H2,1H3,(H,15,20)(H3,14,16,17,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 335.35 g/mol, XLogP of 1.30, 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-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 135574679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).