N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H22N6O — CID 120649689

IUPACN-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(CCCN)Cc3ccccc3)nc2n1
InChIInChI=1S/C18H22N6O/c1-13-11-14(2)24-18(20-13)21-16(22-24)17(25)23(10-6-9-19)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12,19H2,1-2H3
InChIKeyPADBYCZAUUYJIL-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.73
Rot. Bonds6

About N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 120649689) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID120649689
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(CCCN)Cc3ccccc3)nc2n1
InChIInChI=1S/C18H22N6O/c1-13-11-14(2)24-18(20-13)21-16(22-24)17(25)23(10-6-9-19)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12,19H2,1-2H3
InChIKeyPADBYCZAUUYJIL-UHFFFAOYSA-N
XLogP1.73
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 120649689) is N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N(CCCN)Cc3ccccc3)nc2n1.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PADBYCZAUUYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-11-14(2)24-18(20-13)21-16(22-24)17(25)23(10-6-9-19)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12,19H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 120649689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).