2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C25H34N4O2 — CID 110266059

IUPAC2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN2C(=O)CC2CCCCC2)c1
InChIInChI=1S/C25H34N4O2/c1-28(2)25-26-17-21(19-11-7-12-20(16-19)31-3)24(27-25)22-13-8-14-29(22)23(30)15-18-9-5-4-6-10-18/h7,11-12,16-18,22H,4-6,8-10,13-15H2,1-3H3
InChIKeyJTPSMHPUHXYBSX-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.85
Rot. Bonds6

About 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110266059) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID110266059
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN2C(=O)CC2CCCCC2)c1
InChIInChI=1S/C25H34N4O2/c1-28(2)25-26-17-21(19-11-7-12-20(16-19)31-3)24(27-25)22-13-8-14-29(22)23(30)15-18-9-5-4-6-10-18/h7,11-12,16-18,22H,4-6,8-10,13-15H2,1-3H3
InChIKeyJTPSMHPUHXYBSX-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363
1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
CID 92616054
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 92616378
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
2-cyclopentyl-1-[2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218512
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554398
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 110266059) is 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is COc1cccc(-c2cnc(N(C)C)nc2C2CCCN2C(=O)CC2CCCCC2)c1.
What is the InChIKey of 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JTPSMHPUHXYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-28(2)25-26-17-21(19-11-7-12-20(16-19)31-3)24(27-25)22-13-8-14-29(22)23(30)15-18-9-5-4-6-10-18/h7,11-12,16-18,22H,4-6,8-10,13-15H2,1-3H3.
What are the key properties of 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110266059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).