4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine

C13H13ClFN3O — CID 94674117

IUPAC4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine
SMILESCOCc1cc(Cl)nc(Nc2ccc(C)cc2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-3-4-11(10(15)5-8)17-13-16-9(7-19-2)6-12(14)18-13/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyBOVUSJNRKJVKRU-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine

4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine (PubChem CID 94674117) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine
PubChem CID94674117
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine
SMILESCOCc1cc(Cl)nc(Nc2ccc(C)cc2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-3-4-11(10(15)5-8)17-13-16-9(7-19-2)6-12(14)18-13/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyBOVUSJNRKJVKRU-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine (CID 94674117) is 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine is COCc1cc(Cl)nc(Nc2ccc(C)cc2F)n1.
What is the InChIKey of 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine?
The InChIKey is BOVUSJNRKJVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-8-3-4-11(10(15)5-8)17-13-16-9(7-19-2)6-12(14)18-13/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine?
4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine has a molecular weight of 281.72 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-fluoro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-2-amine is sourced from PubChem (CID 94674117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).