N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide

C21H19ClFN3O2 — CID 137223777

IUPACN-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C)c(F)c3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-3-19(27)24-11-13-5-7-16(22)15(8-13)21-25-18(10-20(28)26-21)14-6-4-12(2)17(23)9-14/h4-10H,3,11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyUFGMOLDGZNOEJT-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.23
Rot. Bonds5

About N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide

N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide (PubChem CID 137223777) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
PubChem CID137223777
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C)c(F)c3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-3-19(27)24-11-13-5-7-16(22)15(8-13)21-25-18(10-20(28)26-21)14-6-4-12(2)17(23)9-14/h4-10H,3,11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyUFGMOLDGZNOEJT-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide (CID 137223777) is N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(C)c(F)c3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
The InChIKey is UFGMOLDGZNOEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-3-19(27)24-11-13-5-7-16(22)15(8-13)21-25-18(10-20(28)26-21)14-6-4-12(2)17(23)9-14/h4-10H,3,11H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide has a molecular weight of 399.85 g/mol, XLogP of 4.23, 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-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 137223777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).