N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide

C17H13FN4O2 — CID 168964689

IUPACN-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)nc1-c1ncco1
InChIInChI=1S/C17H13FN4O2/c1-2-14(23)20-9-12-10-21-16(11-3-5-13(18)6-4-11)22-15(12)17-19-7-8-24-17/h2-8,10H,1,9H2,(H,20,23)
InChIKeyXHFOLTLQZJGSNE-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.74
Rot. Bonds5

About N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide

N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide (PubChem CID 168964689) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide
PubChem CID168964689
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC NameN-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)nc1-c1ncco1
InChIInChI=1S/C17H13FN4O2/c1-2-14(23)20-9-12-10-21-16(11-3-5-13(18)6-4-11)22-15(12)17-19-7-8-24-17/h2-8,10H,1,9H2,(H,20,23)
InChIKeyXHFOLTLQZJGSNE-UHFFFAOYSA-N
XLogP2.74
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide (CID 168964689) is N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cnc(-c2ccc(F)cc2)nc1-c1ncco1.
What is the InChIKey of N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide?
The InChIKey is XHFOLTLQZJGSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c1-2-14(23)20-9-12-10-21-16(11-3-5-13(18)6-4-11)22-15(12)17-19-7-8-24-17/h2-8,10H,1,9H2,(H,20,23).
What are the key properties of N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide?
N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide has a molecular weight of 324.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)pyrimidin-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).