6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine

C13H14ClN3O — CID 79711613

IUPAC6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1-c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H14ClN3O/c1-3-9-12(16-7-17-13(9)15)8-4-5-10(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyKBBZACLJLMSIHQ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.95
Rot. Bonds3

About 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine

6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine (PubChem CID 79711613) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine
PubChem CID79711613
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine
SMILESCCc1c(N)ncnc1-c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H14ClN3O/c1-3-9-12(16-7-17-13(9)15)8-4-5-10(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyKBBZACLJLMSIHQ-UHFFFAOYSA-N
XLogP2.95
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine (CID 79711613) is 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine is CCc1c(N)ncnc1-c1ccc(Cl)c(OC)c1.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine?
The InChIKey is KBBZACLJLMSIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-3-9-12(16-7-17-13(9)15)8-4-5-10(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine?
6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine has a molecular weight of 263.73 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-5-ethylpyrimidin-4-amine is sourced from PubChem (CID 79711613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).