N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C12H17N6O2+ — CID 4744063

IUPACN-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1nc2ncccn2n1
InChIInChI=1S/C12H16N6O2/c19-11(13-3-5-17-6-8-20-9-7-17)10-15-12-14-2-1-4-18(12)16-10/h1-2,4H,3,5-9H2,(H,13,19)/p+1
InChIKeyKDXGEBLBFRBVNA-UHFFFAOYSA-O
MW277.31 g/mol
LogP-2.23
Rot. Bonds4

About N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4744063) has the molecular formula C12H17N6O2+ and a molecular weight of 277.31 g/mol. Its IUPAC name is N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4744063
Molecular FormulaC12H17N6O2+
Molecular Weight277.31 g/mol
Exact Mass277.14
IUPAC NameN-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1nc2ncccn2n1
InChIInChI=1S/C12H16N6O2/c19-11(13-3-5-17-6-8-20-9-7-17)10-15-12-14-2-1-4-18(12)16-10/h1-2,4H,3,5-9H2,(H,13,19)/p+1
InChIKeyKDXGEBLBFRBVNA-UHFFFAOYSA-O
XLogP-2.23
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 4744063) is N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC[NH+]1CCOCC1)c1nc2ncccn2n1.
What is the InChIKey of N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KDXGEBLBFRBVNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O2/c19-11(13-3-5-17-6-8-20-9-7-17)10-15-12-14-2-1-4-18(12)16-10/h1-2,4H,3,5-9H2,(H,13,19)/p+1.
What are the key properties of N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 277.31 g/mol, XLogP of -2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ium-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4744063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).