2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

C21H19FN4O3S — CID 18572134

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVWCZZSCPYBUBRZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.58
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 18572134) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID18572134
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVWCZZSCPYBUBRZ-UHFFFAOYSA-N
XLogP2.58
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide 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 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 18572134) is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is VWCZZSCPYBUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).