N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H21N5O — CID 51515411

IUPACN-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC[C@@H](C)N(Cc1ccccc1)C(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C18H21N5O/c1-4-13(2)22(12-15-8-6-5-7-9-15)17(24)16-20-18-19-11-10-14(3)23(18)21-16/h5-11,13H,4,12H2,1-3H3/t13-/m1/s1
InChIKeyATSLYPCHPUWICD-CYBMUJFWSA-N
MW323.40 g/mol
LogP2.87
Rot. Bonds5

About N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 51515411) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID51515411
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC[C@@H](C)N(Cc1ccccc1)C(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C18H21N5O/c1-4-13(2)22(12-15-8-6-5-7-9-15)17(24)16-20-18-19-11-10-14(3)23(18)21-16/h5-11,13H,4,12H2,1-3H3/t13-/m1/s1
InChIKeyATSLYPCHPUWICD-CYBMUJFWSA-N
XLogP2.87
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 51515411) is N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC[C@@H](C)N(Cc1ccccc1)C(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ATSLYPCHPUWICD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O/c1-4-13(2)22(12-15-8-6-5-7-9-15)17(24)16-20-18-19-11-10-14(3)23(18)21-16/h5-11,13H,4,12H2,1-3H3/t13-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R)-butan-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 51515411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).