4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine

C11H9ClN4O3S — CID 823157

IUPAC4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
SMILESCOc1ncnc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H9ClN4O3S/c1-19-10-9(13)11(15-5-14-10)20-8-3-2-6(12)4-7(8)16(17)18/h2-5H,13H2,1H3
InChIKeyWZDFSINRNAZLQQ-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine

4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine (PubChem CID 823157) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
PubChem CID823157
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
SMILESCOc1ncnc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H9ClN4O3S/c1-19-10-9(13)11(15-5-14-10)20-8-3-2-6(12)4-7(8)16(17)18/h2-5H,13H2,1H3
InChIKeyWZDFSINRNAZLQQ-UHFFFAOYSA-N
XLogP2.78
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
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 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine (CID 823157) is 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine is COc1ncnc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1N.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine?
The InChIKey is WZDFSINRNAZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c1-19-10-9(13)11(15-5-14-10)20-8-3-2-6(12)4-7(8)16(17)18/h2-5H,13H2,1H3.
What are the key properties of 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine?
4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine has a molecular weight of 312.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine is sourced from PubChem (CID 823157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).