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

C25H33N5O2 — CID 53046261

IUPACN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide
SMILESCCCCc1c(C)nc2nc(N(Cc3ccc(C)cc3)C(=O)C3CCCCC3)[nH]n2c1=O
InChIInChI=1S/C25H33N5O2/c1-4-5-11-21-18(3)26-24-27-25(28-30(24)23(21)32)29(16-19-14-12-17(2)13-15-19)22(31)20-9-7-6-8-10-20/h12-15,20H,4-11,16H2,1-3H3,(H,26,27,28)
InChIKeyBJWNUPVBZRIOHI-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.49
Rot. Bonds7

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

N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide (PubChem CID 53046261) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 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-[(4-methylphenyl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide
PubChem CID53046261
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide
SMILESCCCCc1c(C)nc2nc(N(Cc3ccc(C)cc3)C(=O)C3CCCCC3)[nH]n2c1=O
InChIInChI=1S/C25H33N5O2/c1-4-5-11-21-18(3)26-24-27-25(28-30(24)23(21)32)29(16-19-14-12-17(2)13-15-19)22(31)20-9-7-6-8-10-20/h12-15,20H,4-11,16H2,1-3H3,(H,26,27,28)
InChIKeyBJWNUPVBZRIOHI-UHFFFAOYSA-N
XLogP4.49
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]cyclohexanecarboxamide (CID 53046261) is N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]cyclohexanecarboxamide is CCCCc1c(C)nc2nc(N(Cc3ccc(C)cc3)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-[(4-methylphenyl)methyl]cyclohexanecarboxamide?
The InChIKey is BJWNUPVBZRIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-4-5-11-21-18(3)26-24-27-25(28-30(24)23(21)32)29(16-19-14-12-17(2)13-15-19)22(31)20-9-7-6-8-10-20/h12-15,20H,4-11,16H2,1-3H3,(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-[(4-methylphenyl)methyl]cyclohexanecarboxamide?
N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]cyclohexanecarboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.49, 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-[(4-methylphenyl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 53046261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).