N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H27N5O3 — CID 46094617

IUPACN,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCOCCN(CCOCC)c1cc(-c2ccc(OC)cc2)nc2ncnn12
InChIInChI=1S/C20H27N5O3/c1-4-27-12-10-24(11-13-28-5-2)19-14-18(23-20-21-15-22-25(19)20)16-6-8-17(26-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyZHKTWPFJDKOZKD-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.68
Rot. Bonds11

About N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46094617) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID46094617
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCOCCN(CCOCC)c1cc(-c2ccc(OC)cc2)nc2ncnn12
InChIInChI=1S/C20H27N5O3/c1-4-27-12-10-24(11-13-28-5-2)19-14-18(23-20-21-15-22-25(19)20)16-6-8-17(26-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyZHKTWPFJDKOZKD-UHFFFAOYSA-N
XLogP2.68
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 46094617) is N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCOCCN(CCOCC)c1cc(-c2ccc(OC)cc2)nc2ncnn12.
What is the InChIKey of N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZHKTWPFJDKOZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-27-12-10-24(11-13-28-5-2)19-14-18(23-20-21-15-22-25(19)20)16-6-8-17(26-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 385.47 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-ethoxyethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).