2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

C13H13ClN4O2S — CID 106193078

IUPAC2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCSc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O2S/c1-9-11(18(19)20)12(17-13(14)16-9)15-7-8-21-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16,17)
InChIKeyYZCFLBPBZNMKKN-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106193078) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
PubChem CID106193078
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCSc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O2S/c1-9-11(18(19)20)12(17-13(14)16-9)15-7-8-21-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16,17)
InChIKeyYZCFLBPBZNMKKN-UHFFFAOYSA-N
XLogP3.55
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (CID 106193078) is 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is Cc1nc(Cl)nc(NCCSc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is YZCFLBPBZNMKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-9-11(18(19)20)12(17-13(14)16-9)15-7-8-21-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16,17).
What are the key properties of 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 324.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).