N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C33H28N4O3 — CID 505012

IUPACN-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C33H28N4O3/c1-36(22-24-9-3-2-4-10-24)33(40)28-13-7-14-29(20-28)37(31(39)21-30(38)32-34-17-8-18-35-32)23-25-15-16-26-11-5-6-12-27(26)19-25/h2-20H,21-23H2,1H3
InChIKeyAYTIDTROFAIYGG-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.71
Rot. Bonds9

About N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505012) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505012
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC NameN-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C33H28N4O3/c1-36(22-24-9-3-2-4-10-24)33(40)28-13-7-14-29(20-28)37(31(39)21-30(38)32-34-17-8-18-35-32)23-25-15-16-26-11-5-6-12-27(26)19-25/h2-20H,21-23H2,1H3
InChIKeyAYTIDTROFAIYGG-UHFFFAOYSA-N
XLogP5.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.71
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

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
N-{4-Methyl-3-[8-Methyl-7-Oxo-2-(Phenylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]phenyl}-3-(Trifluoromethyl)benzamide
CID 60147016
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyridin-4-yl)-2-naphthamide
CID 11463583
(S)-N-(4-fluorobenzyl)-N-(2-(1-phenylethylamino)pyridin-4-yl)-2-naphthamide
CID 11465681
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2-naphthamide
CID 46886449
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 46886481
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide
CID 71555872
N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
CID 71556770
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10305055
{1-[(2,6-Dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone
CID 16188650

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505012) is N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CN(Cc1ccccc1)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is AYTIDTROFAIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-36(22-24-9-3-2-4-10-24)33(40)28-13-7-14-29(20-28)37(31(39)21-30(38)32-34-17-8-18-35-32)23-25-15-16-26-11-5-6-12-27(26)19-25/h2-20H,21-23H2,1H3.
What are the key properties of N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 528.61 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).