3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide

C28H26N4O3 — CID 504975

IUPAC3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H26N4O3/c1-19(2)31-28(35)23-9-5-10-24(16-23)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19H,17-18H2,1-2H3,(H,31,35)
InChIKeyYZCGJEONLKMZAV-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.57
Rot. Bonds8

About 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide

3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide (PubChem CID 504975) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide
PubChem CID504975
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H26N4O3/c1-19(2)31-28(35)23-9-5-10-24(16-23)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19H,17-18H2,1-2H3,(H,31,35)
InChIKeyYZCGJEONLKMZAV-UHFFFAOYSA-N
XLogP4.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
CID 71556703
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
Aminopyrimidine amide, 13d
CID 16118739
n-Isopropyl-1-[3-(3-acetylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 9932192
1-(4''-Acetyl-biphenyl-3-yl)-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid isopropylamide
CID 10113183
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078

Frequently Asked Questions

What is the IUPAC name of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide (CID 504975) is 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide?
The InChIKey is YZCGJEONLKMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19(2)31-28(35)23-9-5-10-24(16-23)32(26(34)17-25(33)27-29-13-6-14-30-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19H,17-18H2,1-2H3,(H,31,35).
What are the key properties of 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide?
3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide has a molecular weight of 466.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 504975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).