methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate

C16H23N3O2 — CID 164636830

IUPACmethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1
InChIKeyVPLIOGNXCNIVQN-AWEZNQCLSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate

methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 164636830) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID164636830
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1
InChIKeyVPLIOGNXCNIVQN-AWEZNQCLSA-N
XLogP2.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2-cyclopentylpyrrolidin-1-yl)pyrazine-2-carboxylate
CID 66450885
2-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 113387652
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
methyl 2-(4-cyclopropylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 66589828
methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate
CID 100899631
methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
CID 66589974
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl 1-(5-bromopyrimidin-2-yl)piperidine-2-carboxylate
CID 115538351
2-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553733
N-cycloheptyl-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109263083
4-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81244532
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-aminopyridine-3-carboxylic acid
CID 81440175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 164636830) is methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCC[C@H]2C2CCCCC2)nc1.
What is the InChIKey of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is VPLIOGNXCNIVQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-15(20)13-10-17-16(18-11-13)19-9-5-8-14(19)12-6-3-2-4-7-12/h10-12,14H,2-9H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 164636830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).