N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

C16H18N6O2 — CID 944885

IUPACN-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCOc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1OC
InChIInChI=1S/C16H18N6O2/c1-9-7-10(2)18-15(17-9)20-16-19-14(21-22-16)11-5-6-12(23-3)13(8-11)24-4/h5-8H,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyKYTKEFACWPEGMO-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.64
Rot. Bonds5

About N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 944885) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
PubChem CID944885
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCOc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1OC
InChIInChI=1S/C16H18N6O2/c1-9-7-10(2)18-15(17-9)20-16-19-14(21-22-16)11-5-6-12(23-3)13(8-11)24-4/h5-8H,1-4H3,(H2,17,18,19,20,21,22)
InChIKeyKYTKEFACWPEGMO-UHFFFAOYSA-N
XLogP2.64
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-Dimethoxyphenyl)-2-hydrazino-6-phenylpyrimidine
CID 869765
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
4-[(E)-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene}methyl]-2-ethoxyphenol
CID 135641513
4-(3,4-Dimethoxyphenyl)-2-methoxy-6-phenylpyrimidine
CID 629427
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1241324
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-pyridin-2-ylethenyl]pyrimidine
CID 71548522
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
6-(3,4-Dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 137348600
N-[(3-methoxyphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 666665
N-[(3,4-dimethoxyphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 667174
2-(4-Methoxyphenyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 753358

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (CID 944885) is N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is COc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is KYTKEFACWPEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-9-7-10(2)18-15(17-9)20-16-19-14(21-22-16)11-5-6-12(23-3)13(8-11)24-4/h5-8H,1-4H3,(H2,17,18,19,20,21,22).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 326.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 944885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).