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

C27H24N4O3 — CID 505015

IUPACN,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C27H24N4O3/c1-30(2)27(34)21-10-12-23(13-11-21)31(25(33)17-24(32)26-28-14-5-15-29-26)18-19-8-9-20-6-3-4-7-22(20)16-19/h3-16H,17-18H2,1-2H3
InChIKeyDRWPGIHRNLSUNB-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.14
Rot. Bonds7

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

N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505015) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505015
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C27H24N4O3/c1-30(2)27(34)21-10-12-23(13-11-21)31(25(33)17-24(32)26-28-14-5-15-29-26)18-19-8-9-20-6-3-4-7-22(20)16-19/h3-16H,17-18H2,1-2H3
InChIKeyDRWPGIHRNLSUNB-UHFFFAOYSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.14
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-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505015) is N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CN(C)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is DRWPGIHRNLSUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-30(2)27(34)21-10-12-23(13-11-21)31(25(33)17-24(32)26-28-14-5-15-29-26)18-19-8-9-20-6-3-4-7-22(20)16-19/h3-16H,17-18H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).