2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

C12H10ClN5O4S — CID 135408022

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN5O4S/c13-7-2-1-6(18(21)22)3-8(7)15-11(20)5-23-12-16-9(14)4-10(19)17-12/h1-4H,5H2,(H,15,20)(H3,14,16,17,19)
InChIKeyOBNDMFCXPYUHIZ-UHFFFAOYSA-N
MW355.76 g/mol
LogP1.64
Rot. Bonds5

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 135408022) has the molecular formula C12H10ClN5O4S and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
PubChem CID135408022
Molecular FormulaC12H10ClN5O4S
Molecular Weight355.76 g/mol
Exact Mass355.01
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H10ClN5O4S/c13-7-2-1-6(18(21)22)3-8(7)15-11(20)5-23-12-16-9(14)4-10(19)17-12/h1-4H,5H2,(H,15,20)(H3,14,16,17,19)
InChIKeyOBNDMFCXPYUHIZ-UHFFFAOYSA-N
XLogP1.64
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 51.64
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-(2-chloro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 135408022) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
The InChIKey is OBNDMFCXPYUHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O4S/c13-7-2-1-6(18(21)22)3-8(7)15-11(20)5-23-12-16-9(14)4-10(19)17-12/h1-4H,5H2,(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-chloro-5-nitrophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 355.76 g/mol, XLogP of 1.64, 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-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 135408022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).