N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

C26H31ClFN3O2 — CID 123448721

IUPACN-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(C)(C)C)cc3)C2)c1F
InChIInChI=1S/C26H31ClFN3O2/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/h7-12,19H,13-14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyNIGFTAVMYPBLBZ-UHFFFAOYSA-N
MW472.00 g/mol
LogP6.08
Rot. Bonds4

About N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide

N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 123448721) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
PubChem CID123448721
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC NameN-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(C)(C)C)cc3)C2)c1F
InChIInChI=1S/C26H31ClFN3O2/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/h7-12,19H,13-14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyNIGFTAVMYPBLBZ-UHFFFAOYSA-N
XLogP6.08
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US10710967, Example 37
CID 155883261
US10710967, Example 44
CID 155883268
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-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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide (CID 123448721) is N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C2=NC(=O)NC(c3ccc(C(C)(C)C)cc3)C2)c1F.
What is the InChIKey of N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is NIGFTAVMYPBLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/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/h7-12,19H,13-14H2,1-6H3,(H,29,32)(H,30,33).
What are the key properties of N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide?
N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 472.00 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-(4-tert-butylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]-4-chloro-2-fluorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123448721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).