[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

C22H20ClN3O2 — CID 92614062

IUPAC[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)c1
InChIInChI=1S/C22H20ClN3O2/c1-28-19-5-2-4-16(12-19)20-6-3-11-26(20)22(27)17-13-24-21(25-14-17)15-7-9-18(23)10-8-15/h2,4-5,7-10,12-14,20H,3,6,11H2,1H3/t20-/m0/s1
InChIKeyADDJJMPBQHZDIS-FQEVSTJZSA-N
MW393.87 g/mol
LogP4.78
Rot. Bonds4

About [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 92614062) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID92614062
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)c1
InChIInChI=1S/C22H20ClN3O2/c1-28-19-5-2-4-16(12-19)20-6-3-11-26(20)22(27)17-13-24-21(25-14-17)15-7-9-18(23)10-8-15/h2,4-5,7-10,12-14,20H,3,6,11H2,1H3/t20-/m0/s1
InChIKeyADDJJMPBQHZDIS-FQEVSTJZSA-N
XLogP4.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 46974535
[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 145021807
(2-anilinopyrimidin-5-yl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 72850472
4-chloro-N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 46536620
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 131949881
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 92614062) is [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1cccc([C@@H]2CCCN2C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)c1.
What is the InChIKey of [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ADDJJMPBQHZDIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-28-19-5-2-4-16(12-19)20-6-3-11-26(20)22(27)17-13-24-21(25-14-17)15-7-9-18(23)10-8-15/h2,4-5,7-10,12-14,20H,3,6,11H2,1H3/t20-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
[2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 393.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)pyrimidin-5-yl]-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92614062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).