2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide

C17H24N4O2 — CID 110202491

IUPAC2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
SMILESO=C(CC1=CCCCC1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H24N4O2/c22-12-14-10-21(17-18-7-4-8-19-17)11-15(14)20-16(23)9-13-5-2-1-3-6-13/h4-5,7-8,14-15,22H,1-3,6,9-12H2,(H,20,23)/t14-,15+/m0/s1
InChIKeyXNUCXJRRDMRUMX-LSDHHAIUSA-N
MW316.40 g/mol
LogP1.28
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide

2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 110202491) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
PubChem CID110202491
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
SMILESO=C(CC1=CCCCC1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H24N4O2/c22-12-14-10-21(17-18-7-4-8-19-17)11-15(14)20-16(23)9-13-5-2-1-3-6-13/h4-5,7-8,14-15,22H,1-3,6,9-12H2,(H,20,23)/t14-,15+/m0/s1
InChIKeyXNUCXJRRDMRUMX-LSDHHAIUSA-N
XLogP1.28
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide (CID 110202491) is 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide is O=C(CC1=CCCCC1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is XNUCXJRRDMRUMX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-12-14-10-21(17-18-7-4-8-19-17)11-15(14)20-16(23)9-13-5-2-1-3-6-13/h4-5,7-8,14-15,22H,1-3,6,9-12H2,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 316.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 110202491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).