2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H14FN3O3 — CID 2855437

IUPAC2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2ccccc2F)NC(=O)N1
InChIInChI=1S/C15H14FN3O3/c1-9-12(14(20)22-8-4-7-17)13(19-15(21)18-9)10-5-2-3-6-11(10)16/h2-3,5-6,13H,4,8H2,1H3,(H2,18,19,21)
InChIKeyXMDLYCNSPIBIIM-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.91
Rot. Bonds4

About 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855437) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855437
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2ccccc2F)NC(=O)N1
InChIInChI=1S/C15H14FN3O3/c1-9-12(14(20)22-8-4-7-17)13(19-15(21)18-9)10-5-2-3-6-11(10)16/h2-3,5-6,13H,4,8H2,1H3,(H2,18,19,21)
InChIKeyXMDLYCNSPIBIIM-UHFFFAOYSA-N
XLogP1.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-propan-2-yloxyethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855511
2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 750013
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125087
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781415
(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
4-(2-fluorophenyl)-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2918191
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855437) is 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCC#N)C(c2ccccc2F)NC(=O)N1.
What is the InChIKey of 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XMDLYCNSPIBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-9-12(14(20)22-8-4-7-17)13(19-15(21)18-9)10-5-2-3-6-11(10)16/h2-3,5-6,13H,4,8H2,1H3,(H2,18,19,21).
What are the key properties of 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).