[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C22H31N5O3 — CID 3588382

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)N(C3CCCCC3)C3CCCCC3)nc2n1
InChIInChI=1S/C22H31N5O3/c1-15-13-16(2)27-22(23-15)24-20(25-27)21(29)30-14-19(28)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13,17-18H,3-12,14H2,1-2H3
InChIKeyASPYMGYUUHBYIB-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.39
Rot. Bonds5

About [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3588382) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3588382
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)N(C3CCCCC3)C3CCCCC3)nc2n1
InChIInChI=1S/C22H31N5O3/c1-15-13-16(2)27-22(23-15)24-20(25-27)21(29)30-14-19(28)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13,17-18H,3-12,14H2,1-2H3
InChIKeyASPYMGYUUHBYIB-UHFFFAOYSA-N
XLogP3.39
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 3588382) is [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)N(C3CCCCC3)C3CCCCC3)nc2n1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ASPYMGYUUHBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15-13-16(2)27-22(23-15)24-20(25-27)21(29)30-14-19(28)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13,17-18H,3-12,14H2,1-2H3.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3588382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).