6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

C21H22N6O — CID 46980134

IUPAC6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccccc1C(C)Nc1cc(Cn2nnc3ccccc32)nc(C)n1
InChIInChI=1S/C21H22N6O/c1-14(17-8-4-7-11-20(17)28-3)22-21-12-16(23-15(2)24-21)13-27-19-10-6-5-9-18(19)25-26-27/h4-12,14H,13H2,1-3H3,(H,22,23,24)
InChIKeyKSYJYVIMHNHEMV-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.76
Rot. Bonds6

About 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 46980134) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID46980134
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccccc1C(C)Nc1cc(Cn2nnc3ccccc32)nc(C)n1
InChIInChI=1S/C21H22N6O/c1-14(17-8-4-7-11-20(17)28-3)22-21-12-16(23-15(2)24-21)13-27-19-10-6-5-9-18(19)25-26-27/h4-12,14H,13H2,1-3H3,(H,22,23,24)
InChIKeyKSYJYVIMHNHEMV-UHFFFAOYSA-N
XLogP3.76
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine
CID 95833328
1-[(2,4,6-trimethoxyphenyl)methyl]benzotriazole
CID 3839350
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
CID 110225678
1-[ethoxy-(2-methoxyphenyl)methyl]benzotriazole
CID 3641225
6-N-[(2-methoxyphenyl)methyl]-2-methyl-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112872040
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
6-chloro-N-[1-(2-chlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 55080193
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylpyrazolo[1,5-a]quinazolin-5-amine
CID 8890761

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine (CID 46980134) is 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is COc1ccccc1C(C)Nc1cc(Cn2nnc3ccccc32)nc(C)n1.
What is the InChIKey of 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is KSYJYVIMHNHEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14(17-8-4-7-11-20(17)28-3)22-21-12-16(23-15(2)24-21)13-27-19-10-6-5-9-18(19)25-26-27/h4-12,14H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine?
6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 374.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 46980134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).