2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide

C18H25FN4O — CID 128969937

IUPAC2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)CC1=CCCCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)9-14-5-3-2-4-6-14)12-16-10-15(19)11-23(16)17-7-8-20-13-21-17/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3/t15-,16-/m0/s1
InChIKeySRVCAXZNRAIUHT-HOTGVXAUSA-N
MW332.42 g/mol
LogP2.74
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide

2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide (PubChem CID 128969937) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
PubChem CID128969937
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)CC1=CCCCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)9-14-5-3-2-4-6-14)12-16-10-15(19)11-23(16)17-7-8-20-13-21-17/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3/t15-,16-/m0/s1
InChIKeySRVCAXZNRAIUHT-HOTGVXAUSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
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 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide (CID 128969937) is 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide is CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)CC1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is SRVCAXZNRAIUHT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25FN4O/c1-22(18(24)9-14-5-3-2-4-6-14)12-16-10-15(19)11-23(16)17-7-8-20-13-21-17/h5,7-8,13,15-16H,2-4,6,9-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 332.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 128969937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).