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

C21H18Cl2FN3O2 — CID 137223820

IUPACN-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(Cl)c3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H18Cl2FN3O2/c1-11(2)21(29)25-10-12-6-7-15(22)14(8-12)20-26-17(9-18(28)27-20)13-4-3-5-16(23)19(13)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyBBSBHDMKBDGLRI-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.82
Rot. Bonds5

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

N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223820) has the molecular formula C21H18Cl2FN3O2 and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223820
Molecular FormulaC21H18Cl2FN3O2
Molecular Weight434.30 g/mol
Exact Mass433.08
IUPAC NameN-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(Cl)c3F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H18Cl2FN3O2/c1-11(2)21(29)25-10-12-6-7-15(22)14(8-12)20-26-17(9-18(28)27-20)13-4-3-5-16(23)19(13)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyBBSBHDMKBDGLRI-UHFFFAOYSA-N
XLogP4.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chlorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methylbutyl)acetamide
CID 49816635
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CID 137169010
2-[2-(3-chlorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-cyclohexylacetamide
CID 49816614
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038481
N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038549
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832
N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 129091351
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-2-(3-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601938
2-(4-chloro-3-fluorophenyl)-4-(4-fluorophenyl)-1H-pyrimidin-6-one
CID 135987217
2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136008004
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]propanamide
CID 136964918
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]butanamide
CID 136964920

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223820) is N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(Cl)c3F)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is BBSBHDMKBDGLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O2/c1-11(2)21(29)25-10-12-6-7-15(22)14(8-12)20-26-17(9-18(28)27-20)13-4-3-5-16(23)19(13)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 434.30 g/mol, XLogP of 4.82, 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-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).