3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

C23H21ClN4O4 — CID 505175

IUPAC3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(O)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-27(2)23(32)16-5-3-6-17(12-16)28(14-15-7-8-19(29)18(24)11-15)21(31)13-20(30)22-25-9-4-10-26-22/h3-12,29H,13-14H2,1-2H3
InChIKeySFHNGDUACRTXNV-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.34
Rot. Bonds7

About 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505175) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505175
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(O)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-27(2)23(32)16-5-3-6-17(12-16)28(14-15-7-8-19(29)18(24)11-15)21(31)13-20(30)22-25-9-4-10-26-22/h3-12,29H,13-14H2,1-2H3
InChIKeySFHNGDUACRTXNV-UHFFFAOYSA-N
XLogP3.34
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-Chloro-4-hydroxyphenethyl)amino]-4-(m-tolylamino)pyrimidine-5-carboxamide
CID 44422662
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
3-[(3-chloro-4-methoxy-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505209
3-[(3-chloro-4-methoxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505176
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505183
3-[(3,5-Dichloro-4-hydroxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N-dimethyl-benzamide
CID 505193
3-[(3-chloro-4-isopropoxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505194
3-[(3-chloro-4-ethoxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505207
3-[(3,5-Dichloro-4-methoxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N-dimethyl-benzamide
CID 505215
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-5-hydroxy-N,N-dimethyl-benzamide
CID 505252
N-(3-Chloro-4-hydroxy-phenyl)-N-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505293
4-[(3-Chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 505321

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505175) is 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(O)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is SFHNGDUACRTXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-27(2)23(32)16-5-3-6-17(12-16)28(14-15-7-8-19(29)18(24)11-15)21(31)13-20(30)22-25-9-4-10-26-22/h3-12,29H,13-14H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 452.90 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-hydroxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).