6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

C21H22ClN3O2 — CID 70977217

IUPAC6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3cc(OC)ccc3Cl)nc(C)n2)c1
InChIInChI=1S/C21H22ClN3O2/c1-13(15-6-5-7-16(10-15)26-3)23-21-12-20(24-14(2)25-21)18-11-17(27-4)8-9-19(18)22/h5-13H,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyGFVNVKDDYHQZIC-ZDUSSCGKSA-N
MW383.88 g/mol
LogP5.30
Rot. Bonds6

About 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977217) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977217
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3cc(OC)ccc3Cl)nc(C)n2)c1
InChIInChI=1S/C21H22ClN3O2/c1-13(15-6-5-7-16(10-15)26-3)23-21-12-20(24-14(2)25-21)18-11-17(27-4)8-9-19(18)22/h5-13H,1-4H3,(H,23,24,25)/t13-/m0/s1
InChIKeyGFVNVKDDYHQZIC-ZDUSSCGKSA-N
XLogP5.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (CID 70977217) is 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is COc1cccc([C@H](C)Nc2cc(-c3cc(OC)ccc3Cl)nc(C)n2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is GFVNVKDDYHQZIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13(15-6-5-7-16(10-15)26-3)23-21-12-20(24-14(2)25-21)18-11-17(27-4)8-9-19(18)22/h5-13H,1-4H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 383.88 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).