N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C29H28N4O3 — CID 505093

IUPACN,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)23-12-14-25(15-13-23)33(27(35)19-26(34)28-30-16-7-17-31-28)20-21-10-11-22-8-5-6-9-24(22)18-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyWIRUDMQNEFRQCG-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.92
Rot. Bonds9

About N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505093) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505093
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC NameN,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)23-12-14-25(15-13-23)33(27(35)19-26(34)28-30-16-7-17-31-28)20-21-10-11-22-8-5-6-9-24(22)18-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyWIRUDMQNEFRQCG-UHFFFAOYSA-N
XLogP4.92
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.92
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
Naphthalene-2-carboxylic acid [4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-amide
CID 10181160
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyridin-4-yl)-2-naphthamide
CID 11463583
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
1-(4-acetylphenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879366
(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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505093) is N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CCN(CC)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is WIRUDMQNEFRQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-32(4-2)29(36)23-12-14-25(15-13-23)33(27(35)19-26(34)28-30-16-7-17-31-28)20-21-10-11-22-8-5-6-9-24(22)18-21/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).