5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

C25H28N8O3 — CID 56962586

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4c(n3)NCCC4)nc(C)n2)cc1OC
InChIInChI=1S/C25H28N8O3/c1-15-28-22(13-23(29-15)36-14-18-8-7-17-5-4-10-27-24(17)30-18)33-21(31-25(26)32-33)12-16-6-9-19(34-2)20(11-16)35-3/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,26,32)(H,27,30)
InChIKeyCETJXUXSUWFGET-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.89
Rot. Bonds8

About 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 56962586) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
PubChem CID56962586
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4c(n3)NCCC4)nc(C)n2)cc1OC
InChIInChI=1S/C25H28N8O3/c1-15-28-22(13-23(29-15)36-14-18-8-7-17-5-4-10-27-24(17)30-18)33-21(31-25(26)32-33)12-16-6-9-19(34-2)20(11-16)35-3/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,26,32)(H,27,30)
InChIKeyCETJXUXSUWFGET-UHFFFAOYSA-N
XLogP2.89
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
CID 71548337
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 68975522
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963405
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
CID 71548429
6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
CID 56963058
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963144
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
CID 78107575
6-[(4-fluoro-2-methoxyphenoxy)methyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;formic acid
CID 171321976
5-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-3-methyl-1,2,4-oxadiazole
CID 71548611

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 56962586) is 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2cc(OCc3ccc4c(n3)NCCC4)nc(C)n2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is CETJXUXSUWFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-15-28-22(13-23(29-15)36-14-18-8-7-17-5-4-10-27-24(17)30-18)33-21(31-25(26)32-33)12-16-6-9-19(34-2)20(11-16)35-3/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,26,32)(H,27,30).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 488.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56962586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).