2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C21H26N4O3 — CID 136673800

IUPAC2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)C1
InChIInChI=1S/C21H26N4O3/c1-28-17-6-2-4-14(10-17)21(27)25-9-7-16(13-25)20-23-18(11-19(26)24-20)15-5-3-8-22-12-15/h3,5,8,11-12,14,16-17H,2,4,6-7,9-10,13H2,1H3,(H,23,24,26)/t14-,16+,17-/m1/s1
InChIKeyNNKLXSVNLCRWPO-HYVNUMGLSA-N
MW382.46 g/mol
LogP2.35
Rot. Bonds4

About 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136673800) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136673800
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)C1
InChIInChI=1S/C21H26N4O3/c1-28-17-6-2-4-14(10-17)21(27)25-9-7-16(13-25)20-23-18(11-19(26)24-20)15-5-3-8-22-12-15/h3,5,8,11-12,14,16-17H,2,4,6-7,9-10,13H2,1H3,(H,23,24,26)/t14-,16+,17-/m1/s1
InChIKeyNNKLXSVNLCRWPO-HYVNUMGLSA-N
XLogP2.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681608
2-[1-(3-methoxycyclohexanecarbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881661
2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850440
2-[(3S)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136764031
2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
2-[(3S)-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763573
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850813
2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 137090413
2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763974
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136869698
2-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816122
7-(cyclobutanecarbonyl)-2-[(3R)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090461

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136673800) is 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is CO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)C1.
What is the InChIKey of 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is NNKLXSVNLCRWPO-HYVNUMGLSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-17-6-2-4-14(10-17)21(27)25-9-7-16(13-25)20-23-18(11-19(26)24-20)15-5-3-8-22-12-15/h3,5,8,11-12,14,16-17H,2,4,6-7,9-10,13H2,1H3,(H,23,24,26)/t14-,16+,17-/m1/s1.
What are the key properties of 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 382.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).