7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C21H25N5O3 — CID 3842815

IUPAC7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C21H25N5O3/c1-4-29-15-8-5-13(6-9-15)16-12-17(26-21(23-16)24-20(22)25-26)14-7-10-18(27-2)19(11-14)28-3/h5-11,16-17H,4,12H2,1-3H3,(H3,22,23,24,25)
InChIKeyBCAYUKJWWBNGFF-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.42
Rot. Bonds6

About 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3842815) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3842815
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C21H25N5O3/c1-4-29-15-8-5-13(6-9-15)16-12-17(26-21(23-16)24-20(22)25-26)14-7-10-18(27-2)19(11-14)28-3/h5-11,16-17H,4,12H2,1-3H3,(H3,22,23,24,25)
InChIKeyBCAYUKJWWBNGFF-UHFFFAOYSA-N
XLogP3.42
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3842815) is 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is BCAYUKJWWBNGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-29-15-8-5-13(6-9-15)16-12-17(26-21(23-16)24-20(22)25-26)14-7-10-18(27-2)19(11-14)28-3/h5-11,16-17H,4,12H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 395.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3842815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).