tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate

C19H23N7O4 — CID 162644510

IUPACtert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C19H23N7O4/c1-19(2,3)30-18(29)22-8-7-21-16(28)13-10-23-17(20)26-15(13)24-14(25-26)11-5-4-6-12(27)9-11/h4-6,9-10,27H,7-8H2,1-3H3,(H2,20,23)(H,21,28)(H,22,29)
InChIKeyUNZYMRVJUQQUKI-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.33
Rot. Bonds5

About tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate (PubChem CID 162644510) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
PubChem CID162644510
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Nametert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12
InChIInChI=1S/C19H23N7O4/c1-19(2,3)30-18(29)22-8-7-21-16(28)13-10-23-17(20)26-15(13)24-14(25-26)11-5-4-6-12(27)9-11/h4-6,9-10,27H,7-8H2,1-3H3,(H2,20,23)(H,21,28)(H,22,29)
InChIKeyUNZYMRVJUQQUKI-UHFFFAOYSA-N
XLogP1.33
TPSA156.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate (CID 162644510) is tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12.
What is the InChIKey of tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The InChIKey is UNZYMRVJUQQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4/c1-19(2,3)30-18(29)22-8-7-21-16(28)13-10-23-17(20)26-15(13)24-14(25-26)11-5-4-6-12(27)9-11/h4-6,9-10,27H,7-8H2,1-3H3,(H2,20,23)(H,21,28)(H,22,29).
What are the key properties of tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate has a molecular weight of 413.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-amino-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 162644510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).