N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide

C24H30ClN5O2 — CID 53048903

IUPACN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide
SMILESCCCCc1c(C)nc2nc(N(Cc3cccc(Cl)c3)C(=O)C3CCCCC3)[nH]n2c1=O
InChIInChI=1S/C24H30ClN5O2/c1-3-4-13-20-16(2)26-23-27-24(28-30(23)22(20)32)29(15-17-9-8-12-19(25)14-17)21(31)18-10-6-5-7-11-18/h8-9,12,14,18H,3-7,10-11,13,15H2,1-2H3,(H,26,27,28)
InChIKeyAESGRNCREPEYSO-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.84
Rot. Bonds7

About N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide

N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide (PubChem CID 53048903) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide
PubChem CID53048903
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC NameN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide
SMILESCCCCc1c(C)nc2nc(N(Cc3cccc(Cl)c3)C(=O)C3CCCCC3)[nH]n2c1=O
InChIInChI=1S/C24H30ClN5O2/c1-3-4-13-20-16(2)26-23-27-24(28-30(23)22(20)32)29(15-17-9-8-12-19(25)14-17)21(31)18-10-6-5-7-11-18/h8-9,12,14,18H,3-7,10-11,13,15H2,1-2H3,(H,26,27,28)
InChIKeyAESGRNCREPEYSO-UHFFFAOYSA-N
XLogP4.84
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide
CID 53046261
N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 53048833
N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 53048945
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889278
N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 46270592
2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889277
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 53046229
N-benzyl-N-(2-propyl-3H-benzimidazol-5-yl)cyclohexanecarboxamide
CID 91170101
1-butylsulfonyl-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55767227
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389845

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide (CID 53048903) is N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide is CCCCc1c(C)nc2nc(N(Cc3cccc(Cl)c3)C(=O)C3CCCCC3)[nH]n2c1=O.
What is the InChIKey of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide?
The InChIKey is AESGRNCREPEYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-3-4-13-20-16(2)26-23-27-24(28-30(23)22(20)32)29(15-17-9-8-12-19(25)14-17)21(31)18-10-6-5-7-11-18/h8-9,12,14,18H,3-7,10-11,13,15H2,1-2H3,(H,26,27,28).
What are the key properties of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide?
N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide has a molecular weight of 455.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-chlorophenyl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 53048903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).