2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one

C16H21N3O2 — CID 136860390

IUPAC2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)n1
InChIInChI=1S/C16H21N3O2/c1-11-9-14(20)18-15(17-11)13-7-8-19(10-13)16(21)12-5-3-2-4-6-12/h2-3,9,12-13H,4-8,10H2,1H3,(H,17,18,20)/t12-,13+/m0/s1
InChIKeyHTYODCYKOFITNA-QWHCGFSZSA-N
MW287.36 g/mol
LogP1.75
Rot. Bonds2

About 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one

2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136860390) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136860390
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)n1
InChIInChI=1S/C16H21N3O2/c1-11-9-14(20)18-15(17-11)13-7-8-19(10-13)16(21)12-5-3-2-4-6-12/h2-3,9,12-13H,4-8,10H2,1H3,(H,17,18,20)/t12-,13+/m0/s1
InChIKeyHTYODCYKOFITNA-QWHCGFSZSA-N
XLogP1.75
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(2R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860375
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881665
4-methyl-2-(1-propanoylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136804079
cyclohex-3-en-1-yl-(2-cyclohexyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 167824474
4-methyl-2-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136804115
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94208001
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136816528
2-[1-(1,2-dimethylpiperidine-2-carbonyl)azetidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136804107
2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673800
4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136860261
[(1R)-cyclohex-3-en-1-yl]-[4-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]methanone
CID 124994832
2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 137090413

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one (CID 136860390) is 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)n1.
What is the InChIKey of 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HTYODCYKOFITNA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-9-14(20)18-15(17-11)13-7-8-19(10-13)16(21)12-5-3-2-4-6-12/h2-3,9,12-13H,4-8,10H2,1H3,(H,17,18,20)/t12-,13+/m0/s1.
What are the key properties of 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 287.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).