N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C21H19ClFN3O2 — CID 137223712

IUPACN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyNIXIHPBAPUYLJI-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.17
Rot. Bonds5

About N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223712) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223712
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyNIXIHPBAPUYLJI-UHFFFAOYSA-N
XLogP4.17
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223712) is N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is NIXIHPBAPUYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 399.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).