4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine

C25H26N6O2 — CID 71548609

IUPAC4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc(C)cn3)nc(C)n2)cc1OC
InChIInChI=1S/C25H26N6O2/c1-16-6-8-20(26-15-16)9-10-21-14-25(28-17(2)27-21)31-24(29-18(3)30-31)13-19-7-11-22(32-4)23(12-19)33-5/h6-12,14-15H,13H2,1-5H3/b10-9+
InChIKeyDXVJFZCCSKZTBL-MDZDMXLPSA-N
MW442.52 g/mol
LogP4.16
Rot. Bonds7

About 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine

4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine (PubChem CID 71548609) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine
PubChem CID71548609
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc(C)cn3)nc(C)n2)cc1OC
InChIInChI=1S/C25H26N6O2/c1-16-6-8-20(26-15-16)9-10-21-14-25(28-17(2)27-21)31-24(29-18(3)30-31)13-19-7-11-22(32-4)23(12-19)33-5/h6-12,14-15H,13H2,1-5H3/b10-9+
InChIKeyDXVJFZCCSKZTBL-MDZDMXLPSA-N
XLogP4.16
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine?
The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine (CID 71548609) is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine.
What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine?
The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine is COc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc(C)cn3)nc(C)n2)cc1OC.
What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine?
The InChIKey is DXVJFZCCSKZTBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-6-8-20(26-15-16)9-10-21-14-25(28-17(2)27-21)31-24(29-18(3)30-31)13-19-7-11-22(32-4)23(12-19)33-5/h6-12,14-15H,13H2,1-5H3/b10-9+.
What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine?
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine is sourced from PubChem (CID 71548609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).