N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide

C16H19F2N3O2 — CID 156741292

IUPACN-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ncc(OC)c(C=CC2CCC(F)(F)CC2)n1
InChIInChI=1S/C16H19F2N3O2/c1-3-14(22)21-15-19-10-13(23-2)12(20-15)5-4-11-6-8-16(17,18)9-7-11/h3-5,10-11H,1,6-9H2,2H3,(H,19,20,21,22)
InChIKeyKSSVWZZBMJWJBV-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide

N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide (PubChem CID 156741292) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide
PubChem CID156741292
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC NameN-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ncc(OC)c(C=CC2CCC(F)(F)CC2)n1
InChIInChI=1S/C16H19F2N3O2/c1-3-14(22)21-15-19-10-13(23-2)12(20-15)5-4-11-6-8-16(17,18)9-7-11/h3-5,10-11H,1,6-9H2,2H3,(H,19,20,21,22)
InChIKeyKSSVWZZBMJWJBV-UHFFFAOYSA-N
XLogP3.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide (CID 156741292) is N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide is C=CC(=O)Nc1ncc(OC)c(C=CC2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide?
The InChIKey is KSSVWZZBMJWJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-3-14(22)21-15-19-10-13(23-2)12(20-15)5-4-11-6-8-16(17,18)9-7-11/h3-5,10-11H,1,6-9H2,2H3,(H,19,20,21,22).
What are the key properties of N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide?
N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide has a molecular weight of 323.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxypyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 156741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).