4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine

C17H15ClN4O — CID 68910908

IUPAC4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc(Cl)c(N)c2)ncn1
InChIInChI=1S/C17H15ClN4O/c1-23-16-5-3-2-4-12(16)15-9-17(21-10-20-15)22-11-6-7-13(18)14(19)8-11/h2-10H,19H2,1H3,(H,20,21,22)
InChIKeyWPYLVAMRJWTMIM-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.13
Rot. Bonds4

About 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine

4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 68910908) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID68910908
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc(Cl)c(N)c2)ncn1
InChIInChI=1S/C17H15ClN4O/c1-23-16-5-3-2-4-12(16)15-9-17(21-10-20-15)22-11-6-7-13(18)14(19)8-11/h2-10H,19H2,1H3,(H,20,21,22)
InChIKeyWPYLVAMRJWTMIM-UHFFFAOYSA-N
XLogP4.13
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine (CID 68910908) is 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine is COc1ccccc1-c1cc(Nc2ccc(Cl)c(N)c2)ncn1.
What is the InChIKey of 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is WPYLVAMRJWTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-23-16-5-3-2-4-12(16)15-9-17(21-10-20-15)22-11-6-7-13(18)14(19)8-11/h2-10H,19H2,1H3,(H,20,21,22).
What are the key properties of 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine?
4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 326.79 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 68910908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).