N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

C26H29ClFN3O2 — CID 118047838

IUPACN-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(=O)[nH]2)c1F
InChIInChI=1S/C26H29ClFN3O2/c1-25(2,3)17-10-7-15(8-11-17)19-13-20(31-24(33)30-19)21-18(27)12-9-16(22(21)28)14-29-23(32)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,32)(H,30,31,33)
InChIKeyNAJZTGGZQSVVOQ-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.86
Rot. Bonds4

About N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 118047838) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
PubChem CID118047838
Molecular FormulaC26H29ClFN3O2
Molecular Weight469.99 g/mol
Exact Mass469.19
IUPAC NameN-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(=O)[nH]2)c1F
InChIInChI=1S/C26H29ClFN3O2/c1-25(2,3)17-10-7-15(8-11-17)19-13-20(31-24(33)30-19)21-18(27)12-9-16(22(21)28)14-29-23(32)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,32)(H,30,31,33)
InChIKeyNAJZTGGZQSVVOQ-UHFFFAOYSA-N
XLogP5.86
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 91754669
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-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038553
N-[(4-chlorophenyl)-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]methyl]-2-methylpropanamide
CID 118038554
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038693
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038870
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038936
N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039020
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118039102
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039171
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039250

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (CID 118047838) is N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(=O)[nH]2)c1F.
What is the InChIKey of N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is NAJZTGGZQSVVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c1-25(2,3)17-10-7-15(8-11-17)19-13-20(31-24(33)30-19)21-18(27)12-9-16(22(21)28)14-29-23(32)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 469.99 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(4-tert-butylphenyl)-2-oxo-1H-pyrimidin-6-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118047838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).