4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine

C13H14ClN3O2S — CID 11616581

IUPAC4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine
SMILESCOc1ccc(Sc2nc(C)nc(Cl)c2N)cc1OC
InChIInChI=1S/C13H14ClN3O2S/c1-7-16-12(14)11(15)13(17-7)20-8-4-5-9(18-2)10(6-8)19-3/h4-6H,15H2,1-3H3
InChIKeyNCFNVQGNTXJURB-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.19
Rot. Bonds4

About 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine

4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine (PubChem CID 11616581) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine.

Molecular Properties

Compound Name4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine
PubChem CID11616581
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine
SMILESCOc1ccc(Sc2nc(C)nc(Cl)c2N)cc1OC
InChIInChI=1S/C13H14ClN3O2S/c1-7-16-12(14)11(15)13(17-7)20-8-4-5-9(18-2)10(6-8)19-3/h4-6H,15H2,1-3H3
InChIKeyNCFNVQGNTXJURB-UHFFFAOYSA-N
XLogP3.19
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine?
The IUPAC name of 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine (CID 11616581) is 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine.
What is the SMILES notation for 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine?
The canonical SMILES for 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine is COc1ccc(Sc2nc(C)nc(Cl)c2N)cc1OC.
What is the InChIKey of 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine?
The InChIKey is NCFNVQGNTXJURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-7-16-12(14)11(15)13(17-7)20-8-4-5-9(18-2)10(6-8)19-3/h4-6H,15H2,1-3H3.
What are the key properties of 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine?
4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine has a molecular weight of 311.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-dimethoxyphenyl)sulfanyl-2-methylpyrimidin-5-amine is sourced from PubChem (CID 11616581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).