N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C25H21N3O3 — CID 505008

IUPACN-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCOc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C25H21N3O3/c1-31-22-11-9-21(10-12-22)28(24(30)16-23(29)25-26-13-4-14-27-25)17-18-7-8-19-5-2-3-6-20(19)15-18/h2-15H,16-17H2,1H3
InChIKeyMLHRECFCJIXWOQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.44
Rot. Bonds7

About N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505008) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505008
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCOc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C25H21N3O3/c1-31-22-11-9-21(10-12-22)28(24(30)16-23(29)25-26-13-4-14-27-25)17-18-7-8-19-5-2-3-6-20(19)15-18/h2-15H,16-17H2,1H3
InChIKeyMLHRECFCJIXWOQ-UHFFFAOYSA-N
XLogP4.44
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-(4-Methoxyphenyl)-4-p-tolylpyrimidin-2-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 54586174
(5-(3-Methoxyphenyl)-4-p-tolylpyrimidin-2-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 54587149
(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326607
US9815796, Example 84
CID 139268015
N-[4-[2-[(2,6-dimethylphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
CID 70697583
2-(2,4-Dimethylphenyl)-7-(4-methoxyphenyl)-7H,8H-imidazo[1,2-A]pyrazin-8-one
CID 53118092
2-(2,5-Dimethylphenyl)-7-(4-methoxyphenyl)-7H,8H-imidazo[1,2-A]pyrazin-8-one
CID 53118094
2-(3,4-Dimethylphenyl)-7-(4-methoxyphenyl)-7H,8H-imidazo[1,2-A]pyrazin-8-one
CID 53118167
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 134796855
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-[3-(2-Methyl-propenyl)-phenyl]-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505013
N-[3-(1-hydroxy-2-methyl-propyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505018

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505008) is N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is COc1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is MLHRECFCJIXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-31-22-11-9-21(10-12-22)28(24(30)16-23(29)25-26-13-4-14-27-25)17-18-7-8-19-5-2-3-6-20(19)15-18/h2-15H,16-17H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 411.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).