4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide

C22H25N3O2 — CID 22426270

IUPAC4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCc1ccc(C2CC(=O)NC(NC(=O)c3ccc(C(C)(C)C)cc3)=N2)cc1
InChIInChI=1S/C22H25N3O2/c1-14-5-7-15(8-6-14)18-13-19(26)24-21(23-18)25-20(27)16-9-11-17(12-10-16)22(2,3)4/h5-12,18H,13H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyIDUXWCWEYCXBMA-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.64
Rot. Bonds2

About 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide

4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (PubChem CID 22426270) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
PubChem CID22426270
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCc1ccc(C2CC(=O)NC(NC(=O)c3ccc(C(C)(C)C)cc3)=N2)cc1
InChIInChI=1S/C22H25N3O2/c1-14-5-7-15(8-6-14)18-13-19(26)24-21(23-18)25-20(27)16-9-11-17(12-10-16)22(2,3)4/h5-12,18H,13H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyIDUXWCWEYCXBMA-UHFFFAOYSA-N
XLogP3.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426309
N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92688221
4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705267
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705396
N-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-methylbenzamide
CID 20905362
N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705354
N-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 20905361
N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 92705278
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165
N-[6-(4-tert-butylanilino)-3-pyridinyl]-4-methylbenzamide
CID 113018129
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (CID 22426270) is 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is Cc1ccc(C2CC(=O)NC(NC(=O)c3ccc(C(C)(C)C)cc3)=N2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The InChIKey is IDUXWCWEYCXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-5-7-15(8-6-14)18-13-19(26)24-21(23-18)25-20(27)16-9-11-17(12-10-16)22(2,3)4/h5-12,18H,13H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is sourced from PubChem (CID 22426270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).