2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline

C27H26N6O3 — CID 71548337

IUPAC2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(OCc3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C27H26N6O3/c1-17-28-26(15-27(30-17)36-16-21-11-10-20-7-5-6-8-22(20)31-21)33-25(29-18(2)32-33)14-19-9-12-23(34-3)24(13-19)35-4/h5-13,15H,14,16H2,1-4H3
InChIKeyFLTOBANWRYWCAB-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.41
Rot. Bonds8

About 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline

2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline (PubChem CID 71548337) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline.

Molecular Properties

Compound Name2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
PubChem CID71548337
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(OCc3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C27H26N6O3/c1-17-28-26(15-27(30-17)36-16-21-11-10-20-7-5-6-8-22(20)31-21)33-25(29-18(2)32-33)14-19-9-12-23(34-3)24(13-19)35-4/h5-13,15H,14,16H2,1-4H3
InChIKeyFLTOBANWRYWCAB-UHFFFAOYSA-N
XLogP4.41
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline (CID 71548337) is 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline is COc1ccc(Cc2nc(C)nn2-c2cc(OCc3ccc4ccccc4n3)nc(C)n2)cc1OC.
What is the InChIKey of 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline?
The InChIKey is FLTOBANWRYWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-17-28-26(15-27(30-17)36-16-21-11-10-20-7-5-6-8-22(20)31-21)33-25(29-18(2)32-33)14-19-9-12-23(34-3)24(13-19)35-4/h5-13,15H,14,16H2,1-4H3.
What are the key properties of 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline?
2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline has a molecular weight of 482.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline is sourced from PubChem (CID 71548337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).