N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C21H20Cl2FN3O2 — CID 129091351

IUPACN-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2=NC(O)C=C(c3cc(Cl)ccc3F)N2)c1
InChIInChI=1S/C21H20Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-9,11,19,28H,10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyFGEPCSFPOLMVSU-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.11
Rot. Bonds5

About N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 129091351) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID129091351
Molecular FormulaC21H20Cl2FN3O2
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC NameN-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2=NC(O)C=C(c3cc(Cl)ccc3F)N2)c1
InChIInChI=1S/C21H20Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-9,11,19,28H,10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyFGEPCSFPOLMVSU-UHFFFAOYSA-N
XLogP4.11
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223702
mPGES-1 inhibitor 25
CID 137223711
N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223712
N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223774
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137223777
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-(2-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223803
N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 137223807
N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223813
N-[[4-chloro-3-[4-(4-chloro-3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223817
N-[[4-chloro-3-[4-(3-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223820
N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide
CID 137223827

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 129091351) is N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2=NC(O)C=C(c3cc(Cl)ccc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is FGEPCSFPOLMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-9,11,19,28H,10H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 436.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-(5-chloro-2-fluorophenyl)-4-hydroxy-1,4-dihydropyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 129091351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).