1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone

C23H29ClN4O — CID 92616054

IUPAC1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)CC2CCCC2)n1
InChIInChI=1S/C23H29ClN4O/c1-27(2)23-25-15-19(17-9-11-18(24)12-10-17)22(26-23)20-8-5-13-28(20)21(29)14-16-6-3-4-7-16/h9-12,15-16,20H,3-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyHDAKQVYTWALMEW-FQEVSTJZSA-N
MW412.97 g/mol
LogP5.11
Rot. Bonds5

About 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone

1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone (PubChem CID 92616054) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
PubChem CID92616054
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)CC2CCCC2)n1
InChIInChI=1S/C23H29ClN4O/c1-27(2)23-25-15-19(17-9-11-18(24)12-10-17)22(26-23)20-8-5-13-28(20)21(29)14-16-6-3-4-7-16/h9-12,15-16,20H,3-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyHDAKQVYTWALMEW-FQEVSTJZSA-N
XLogP5.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
N-[2-[2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110266185
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
1-[2-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616361
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92616047
2-cyclopentyl-1-[2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218512
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616095
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92596918
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554396
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554398

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone (CID 92616054) is 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)CC2CCCC2)n1.
What is the InChIKey of 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone?
The InChIKey is HDAKQVYTWALMEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-27(2)23-25-15-19(17-9-11-18(24)12-10-17)22(26-23)20-8-5-13-28(20)21(29)14-16-6-3-4-7-16/h9-12,15-16,20H,3-8,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone?
1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone has a molecular weight of 412.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 92616054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).