N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide

C17H25N3O2 — CID 50980355

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25N3O2/c1-12-15(13(2)20-17(22)19-12)8-9-16(21)18-11-10-14-6-4-3-5-7-14/h6H,3-5,7-11H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyDFHJWVDVXCRWCY-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 50980355) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID50980355
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25N3O2/c1-12-15(13(2)20-17(22)19-12)8-9-16(21)18-11-10-14-6-4-3-5-7-14/h6H,3-5,7-11H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyDFHJWVDVXCRWCY-UHFFFAOYSA-N
XLogP2.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide (CID 50980355) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide is Cc1nc(=O)[nH]c(C)c1CCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is DFHJWVDVXCRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-15(13(2)20-17(22)19-12)8-9-16(21)18-11-10-14-6-4-3-5-7-14/h6H,3-5,7-11H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 303.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 50980355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).