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

C20H25N5O — CID 50749195

IUPACN-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
SMILESCCCCN(Cc1nc2nc(C)cc(C)n2n1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N5O/c1-5-6-11-24(19(26)17-9-7-14(2)8-10-17)13-18-22-20-21-15(3)12-16(4)25(20)23-18/h7-10,12H,5-6,11,13H2,1-4H3
InChIKeyXPPHWYLLCXISAO-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.49
Rot. Bonds6

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

N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide (PubChem CID 50749195) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
PubChem CID50749195
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC NameN-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide
SMILESCCCCN(Cc1nc2nc(C)cc(C)n2n1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N5O/c1-5-6-11-24(19(26)17-9-7-14(2)8-10-17)13-18-22-20-21-15(3)12-16(4)25(20)23-18/h7-10,12H,5-6,11,13H2,1-4H3
InChIKeyXPPHWYLLCXISAO-UHFFFAOYSA-N
XLogP3.49
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The IUPAC name of N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide (CID 50749195) is N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The canonical SMILES for N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide is CCCCN(Cc1nc2nc(C)cc(C)n2n1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
The InChIKey is XPPHWYLLCXISAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-5-6-11-24(19(26)17-9-7-14(2)8-10-17)13-18-22-20-21-15(3)12-16(4)25(20)23-18/h7-10,12H,5-6,11,13H2,1-4H3.
What are the key properties of N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide?
N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide has a molecular weight of 351.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 50749195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).