6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

C20H20ClN3O — CID 70977804

IUPAC6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3cccc(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C20H20ClN3O/c1-13(15-6-5-9-18(11-15)25-3)22-20-12-19(23-14(2)24-20)16-7-4-8-17(21)10-16/h4-13H,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyTZKCXCQPVSJYNF-ZDUSSCGKSA-N
MW353.85 g/mol
LogP5.29
Rot. Bonds5

About 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977804) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977804
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3cccc(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C20H20ClN3O/c1-13(15-6-5-9-18(11-15)25-3)22-20-12-19(23-14(2)24-20)16-7-4-8-17(21)10-16/h4-13H,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyTZKCXCQPVSJYNF-ZDUSSCGKSA-N
XLogP5.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (CID 70977804) is 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is COc1cccc([C@H](C)Nc2cc(-c3cccc(Cl)c3)nc(C)n2)c1.
What is the InChIKey of 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is TZKCXCQPVSJYNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13(15-6-5-9-18(11-15)25-3)22-20-12-19(23-14(2)24-20)16-7-4-8-17(21)10-16/h4-13H,1-3H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 353.85 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).