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

C19H21N5O2 — CID 71548429

IUPAC4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
SMILESC=Cc1cc(-n2nc(C)nc2Cc2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C19H21N5O2/c1-6-15-11-19(21-12(2)20-15)24-18(22-13(3)23-24)10-14-7-8-16(25-4)17(9-14)26-5/h6-9,11H,1,10H2,2-5H3
InChIKeyMNVYCEWCOHWUDF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.93
Rot. Bonds6

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

4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine (PubChem CID 71548429) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine.

Molecular Properties

Compound Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
PubChem CID71548429
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
SMILESC=Cc1cc(-n2nc(C)nc2Cc2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C19H21N5O2/c1-6-15-11-19(21-12(2)20-15)24-18(22-13(3)23-24)10-14-7-8-16(25-4)17(9-14)26-5/h6-9,11H,1,10H2,2-5H3
InChIKeyMNVYCEWCOHWUDF-UHFFFAOYSA-N
XLogP2.93
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
CID 71548337
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
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-[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-phenyl-1,2,4-triazol-3-amine
CID 56962739
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
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
5-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpyrazol-3-yl)-3-pentyl-1,2,4-triazole
CID 138385787
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine?
The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine (CID 71548429) is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine.
What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine?
The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine is C=Cc1cc(-n2nc(C)nc2Cc2ccc(OC)c(OC)c2)nc(C)n1.
What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine?
The InChIKey is MNVYCEWCOHWUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-6-15-11-19(21-12(2)20-15)24-18(22-13(3)23-24)10-14-7-8-16(25-4)17(9-14)26-5/h6-9,11H,1,10H2,2-5H3.
What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine?
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine has a molecular weight of 351.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6-ethenyl-2-methylpyrimidine is sourced from PubChem (CID 71548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).