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

C24H24N4O3S — CID 505197

IUPACN,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCSc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H24N4O3S/c1-27(2)24(31)18-6-4-7-19(14-18)28(16-17-8-10-20(32-3)11-9-17)22(30)15-21(29)23-25-12-5-13-26-23/h4-14H,15-16H2,1-3H3
InChIKeyCQHTYURPRFWYEU-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.71
Rot. Bonds8

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

N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505197) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
PubChem CID505197
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
SMILESCSc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H24N4O3S/c1-27(2)24(31)18-6-4-7-19(14-18)28(16-17-8-10-20(32-3)11-9-17)22(30)15-21(29)23-25-12-5-13-26-23/h4-14H,15-16H2,1-3H3
InChIKeyCQHTYURPRFWYEU-UHFFFAOYSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Isopropyl-1-[3-(4-methylthiophenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274246
(2-Methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
4-(4-methylbenzyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-3,4-dihydro-2H-1,4-benzothiazine
CID 3236624
6-[methyl-[(4-methylsulfonylphenyl)methyl]amino]-N-phenylpyrimidine-4-carboxamide
CID 137633870
3-[[4-(4-Methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
N-[1-[(diethylamino)carbonyl]-2-phenyl-2-(2-pyrimidinylsulfanyl)vinyl]benzamide
CID 1729814
N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide
CID 25354220
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 134800998
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
N-(3-acetylphenyl)-2-((2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl)thio)acetamide
CID 49662138
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505197) is N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CSc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
The InChIKey is CQHTYURPRFWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27(2)24(31)18-6-4-7-19(14-18)28(16-17-8-10-20(32-3)11-9-17)22(30)15-21(29)23-25-12-5-13-26-23/h4-14H,15-16H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?
N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).