4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C20H24N4O — CID 137158797

IUPAC4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(C[C@@H]3CC=CCC3)C2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C20H24N4O/c25-19-12-18(22-20(23-19)16-6-9-21-10-7-16)17-8-11-24(14-17)13-15-4-2-1-3-5-15/h1-2,6-7,9-10,12,15,17H,3-5,8,11,13-14H2,(H,22,23,25)/t15-,17+/m1/s1
InChIKeyCAYHPOHBXLBIEM-WBVHZDCISA-N
MW336.44 g/mol
LogP2.98
Rot. Bonds4

About 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137158797) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137158797
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCN(C[C@@H]3CC=CCC3)C2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C20H24N4O/c25-19-12-18(22-20(23-19)16-6-9-21-10-7-16)17-8-11-24(14-17)13-15-4-2-1-3-5-15/h1-2,6-7,9-10,12,15,17H,3-5,8,11,13-14H2,(H,22,23,25)/t15-,17+/m1/s1
InChIKeyCAYHPOHBXLBIEM-WBVHZDCISA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 137158797) is 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc([C@H]2CCN(C[C@@H]3CC=CCC3)C2)nc(-c2ccncc2)[nH]1.
What is the InChIKey of 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is CAYHPOHBXLBIEM-WBVHZDCISA-N. The full InChI is InChI=1S/C20H24N4O/c25-19-12-18(22-20(23-19)16-6-9-21-10-7-16)17-8-11-24(14-17)13-15-4-2-1-3-5-15/h1-2,6-7,9-10,12,15,17H,3-5,8,11,13-14H2,(H,22,23,25)/t15-,17+/m1/s1.
What are the key properties of 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 336.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137158797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).