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

C22H21ClFN3O2 — CID 137223774

IUPACN-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)n2)c(F)c1
InChIInChI=1S/C22H21ClFN3O2/c1-12(2)22(29)25-11-14-5-7-17(23)16(9-14)21-26-19(10-20(28)27-21)15-6-4-13(3)8-18(15)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyOCKAHLAETYBLQF-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.48
Rot. Bonds5

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

N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223774) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223774
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC NameN-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)n2)c(F)c1
InChIInChI=1S/C22H21ClFN3O2/c1-12(2)22(29)25-11-14-5-7-17(23)16(9-14)21-26-19(10-20(28)27-21)15-6-4-13(3)8-18(15)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyOCKAHLAETYBLQF-UHFFFAOYSA-N
XLogP4.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.48
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-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223774) is N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is Cc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)n2)c(F)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is OCKAHLAETYBLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-12(2)22(29)25-11-14-5-7-17(23)16(9-14)21-26-19(10-20(28)27-21)15-6-4-13(3)8-18(15)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 413.88 g/mol, XLogP of 4.48, 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-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).