5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

C25H23N7O3 — CID 56963226

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4ccccc4n3)ncn2)cc1OC
InChIInChI=1S/C25H23N7O3/c1-33-20-10-7-16(11-21(20)34-2)12-23-30-25(26)31-32(23)22-13-24(28-15-27-22)35-14-18-9-8-17-5-3-4-6-19(17)29-18/h3-11,13,15H,12,14H2,1-2H3,(H2,26,31)
InChIKeyFYCPNBRULLOCCH-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.37
Rot. Bonds8

About 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 56963226) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
PubChem CID56963226
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4ccccc4n3)ncn2)cc1OC
InChIInChI=1S/C25H23N7O3/c1-33-20-10-7-16(11-21(20)34-2)12-23-30-25(26)31-32(23)22-13-24(28-15-27-22)35-14-18-9-8-17-5-3-4-6-19(17)29-18/h3-11,13,15H,12,14H2,1-2H3,(H2,26,31)
InChIKeyFYCPNBRULLOCCH-UHFFFAOYSA-N
XLogP3.37
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 56963226) is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4ccccc4n3)ncn2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is FYCPNBRULLOCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-33-20-10-7-16(11-21(20)34-2)12-23-30-25(26)31-32(23)22-13-24(28-15-27-22)35-14-18-9-8-17-5-3-4-6-19(17)29-18/h3-11,13,15H,12,14H2,1-2H3,(H2,26,31).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 469.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56963226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).