N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide

C21H24ClN5O — CID 50749093

IUPACN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide
SMILESCc1cc(C)n2nc(CN(C(=O)C3CCCCC3)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C21H24ClN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3
InChIKeyOCBWAZIXWDASBN-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.51
Rot. Bonds4

About N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide

N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide (PubChem CID 50749093) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide
PubChem CID50749093
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC NameN-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide
SMILESCc1cc(C)n2nc(CN(C(=O)C3CCCCC3)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C21H24ClN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3
InChIKeyOCBWAZIXWDASBN-UHFFFAOYSA-N
XLogP4.51
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-methoxybenzamide
CID 50749028
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2,2-dimethyl-N-phenylpropanamide
CID 50748921
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-fluoro-N-(4-methylphenyl)benzamide
CID 50749183
N-cycloheptyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3242709
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 50748919
N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
CID 50749053
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 6460803
N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide
CID 50749054
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)thiophene-2-carboxamide
CID 50749160
2-[4-chloro-N-(cycloheptanecarbonyl)anilino]acetic acid
CID 62586659
N-(anthracen-9-ylmethyl)-N-(4-chlorophenyl)cyclopentanecarboxamide
CID 7495366
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide
CID 50749068

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide (CID 50749093) is N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide is Cc1cc(C)n2nc(CN(C(=O)C3CCCCC3)c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide?
The InChIKey is OCBWAZIXWDASBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-14-12-15(2)27-21(23-14)24-19(25-27)13-26(18-10-8-17(22)9-11-18)20(28)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide?
N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide has a molecular weight of 397.91 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 50749093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).