3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine

C18H17N7O2 — CID 70338594

IUPAC3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
SMILESCOc1cc(OC)cc(-n2nnc3cnc(Nc4cccc(N)c4)nc32)c1
InChIInChI=1S/C18H17N7O2/c1-26-14-7-13(8-15(9-14)27-2)25-17-16(23-24-25)10-20-18(22-17)21-12-5-3-4-11(19)6-12/h3-10H,19H2,1-2H3,(H,20,21,22)
InChIKeyKJMCYJYZWDSTBK-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.55
Rot. Bonds5

About 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine

3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine (PubChem CID 70338594) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
PubChem CID70338594
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
SMILESCOc1cc(OC)cc(-n2nnc3cnc(Nc4cccc(N)c4)nc32)c1
InChIInChI=1S/C18H17N7O2/c1-26-14-7-13(8-15(9-14)27-2)25-17-16(23-24-25)10-20-18(22-17)21-12-5-3-4-11(19)6-12/h3-10H,19H2,1-2H3,(H,20,21,22)
InChIKeyKJMCYJYZWDSTBK-UHFFFAOYSA-N
XLogP2.55
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine (CID 70338594) is 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine is COc1cc(OC)cc(-n2nnc3cnc(Nc4cccc(N)c4)nc32)c1.
What is the InChIKey of 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine?
The InChIKey is KJMCYJYZWDSTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-26-14-7-13(8-15(9-14)27-2)25-17-16(23-24-25)10-20-18(22-17)21-12-5-3-4-11(19)6-12/h3-10H,19H2,1-2H3,(H,20,21,22).
What are the key properties of 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine?
3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine has a molecular weight of 363.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 70338594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).