4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C17H21N9O3 — CID 1258102

IUPAC4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC
InChIInChI=1S/C17H21N9O3/c1-27-12-4-3-11(9-13(12)28-2)15-22-24-26(23-15)10-14-19-16(18)21-17(20-14)25-5-7-29-8-6-25/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyWLELZOITIODRHZ-UHFFFAOYSA-N
MW399.42 g/mol
LogP0.01
Rot. Bonds6

About 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 1258102) has the molecular formula C17H21N9O3 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID1258102
Molecular FormulaC17H21N9O3
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC
InChIInChI=1S/C17H21N9O3/c1-27-12-4-3-11(9-13(12)28-2)15-22-24-26(23-15)10-14-19-16(18)21-17(20-14)25-5-7-29-8-6-25/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyWLELZOITIODRHZ-UHFFFAOYSA-N
XLogP0.01
TPSA139.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 1258102) is 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is WLELZOITIODRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O3/c1-27-12-4-3-11(9-13(12)28-2)15-22-24-26(23-15)10-14-19-16(18)21-17(20-14)25-5-7-29-8-6-25/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 399.42 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 1258102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).