5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine

C13H14ClN3O2S — CID 84589328

IUPAC5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCc2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C13H14ClN3O2S/c1-19-13-16-8-11(14)12(17-13)15-7-9-3-5-10(6-4-9)20(2)18/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyCPNLOWBQXQOBAE-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.49
Rot. Bonds5

About 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine

5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine (PubChem CID 84589328) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine
PubChem CID84589328
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCc2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C13H14ClN3O2S/c1-19-13-16-8-11(14)12(17-13)15-7-9-3-5-10(6-4-9)20(2)18/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyCPNLOWBQXQOBAE-UHFFFAOYSA-N
XLogP2.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80758182
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethanol
CID 80758347
5-chloro-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 80759146
5-chloro-2-methoxy-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80711807
5-chloro-2-methoxy-N-[(4-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 114956672
5-chloro-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 80759163
5-chloro-2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 80932410
5-chloro-2-methoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 80757838
5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 80746872
2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 79632690
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-methoxypyrimidin-4-amine
CID 80758459
1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 99632936

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine (CID 84589328) is 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine is COc1ncc(Cl)c(NCc2ccc(S(C)=O)cc2)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is CPNLOWBQXQOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-19-13-16-8-11(14)12(17-13)15-7-9-3-5-10(6-4-9)20(2)18/h3-6,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine?
5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 311.79 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(4-methylsulfinylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 84589328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).