3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine

C21H21ClN6O2 — CID 3228248

IUPAC3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H21ClN6O2/c1-4-18-24-20(23-14-9-10-16(29-2)17(11-14)30-3)19-21(25-18)28(27-26-19)12-13-7-5-6-8-15(13)22/h5-11H,4,12H2,1-3H3,(H,23,24,25)
InChIKeyPQRWRSBRIYLGSN-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.25
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228248) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228248
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H21ClN6O2/c1-4-18-24-20(23-14-9-10-16(29-2)17(11-14)30-3)19-21(25-18)28(27-26-19)12-13-7-5-6-8-15(13)22/h5-11H,4,12H2,1-3H3,(H,23,24,25)
InChIKeyPQRWRSBRIYLGSN-UHFFFAOYSA-N
XLogP4.25
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine (CID 3228248) is 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine is CCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PQRWRSBRIYLGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-4-18-24-20(23-14-9-10-16(29-2)17(11-14)30-3)19-21(25-18)28(27-26-19)12-13-7-5-6-8-15(13)22/h5-11H,4,12H2,1-3H3,(H,23,24,25).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 424.89 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-5-ethyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).