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

C26H27ClN4O4 — CID 505194

IUPAC3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(C)Oc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C26H27ClN4O4/c1-17(2)35-23-10-9-18(13-21(23)27)16-31(20-8-5-7-19(14-20)26(34)30(3)4)24(33)15-22(32)25-28-11-6-12-29-25/h5-14,17H,15-16H2,1-4H3
InChIKeyJAQOXGXOZZWEOV-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.43
Rot. Bonds9

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

3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505194) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505194
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(C)Oc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C26H27ClN4O4/c1-17(2)35-23-10-9-18(13-21(23)27)16-31(20-8-5-7-19(14-20)26(34)30(3)4)24(33)15-22(32)25-28-11-6-12-29-25/h5-14,17H,15-16H2,1-4H3
InChIKeyJAQOXGXOZZWEOV-UHFFFAOYSA-N
XLogP4.43
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.43
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

3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53371823
3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372206
3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372342
3-[[4-[3-(4-chloro-2-methylphenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372477
3-[[2-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 53373534
3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372478
3-[(3-chloro-4-methoxy-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505209
5-{(3-Chloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-N,N-dimethyl-isophthalamide
CID 505223
6-(3-Chlorobenzoyl)-2-(4-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine
CID 53146948
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
3-[(3-chloro-4-hydroxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505175
3-[(3-chloro-4-methoxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505176

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505194) is 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CC(C)Oc1ccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(C(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is JAQOXGXOZZWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-17(2)35-23-10-9-18(13-21(23)27)16-31(20-8-5-7-19(14-20)26(34)30(3)4)24(33)15-22(32)25-28-11-6-12-29-25/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 494.98 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).