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

C19H23N7O5 — CID 162646860

IUPACtert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12
InChIInChI=1S/C19H23N7O5/c1-19(2,3)31-18(30)22-5-4-21-16(29)13-9-23-17(20)26-15(13)24-14(25-26)10-6-11(27)8-12(28)7-10/h6-9,27-28H,4-5H2,1-3H3,(H2,20,23)(H,21,29)(H,22,30)
InChIKeyKBQNKLRNVYBLTI-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.04
Rot. Bonds5

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

tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate (PubChem CID 162646860) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
PubChem CID162646860
Molecular FormulaC19H23N7O5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Nametert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12
InChIInChI=1S/C19H23N7O5/c1-19(2,3)31-18(30)22-5-4-21-16(29)13-9-23-17(20)26-15(13)24-14(25-26)10-6-11(27)8-12(28)7-10/h6-9,27-28H,4-5H2,1-3H3,(H2,20,23)(H,21,29)(H,22,30)
InChIKeyKBQNKLRNVYBLTI-UHFFFAOYSA-N
XLogP1.04
TPSA176.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate (CID 162646860) is tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[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-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12.
What is the InChIKey of tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
The InChIKey is KBQNKLRNVYBLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5/c1-19(2,3)31-18(30)22-5-4-21-16(29)13-9-23-17(20)26-15(13)24-14(25-26)10-6-11(27)8-12(28)7-10/h6-9,27-28H,4-5H2,1-3H3,(H2,20,23)(H,21,29)(H,22,30).
What are the key properties of tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate has a molecular weight of 429.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-amino-2-(3,5-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 162646860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).