4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine

C21H21N7O — CID 165100654

IUPAC4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine
SMILESCOCc1cccc(Cn2cc(-c3cc(-c4ccc(C)cc4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H21N7O/c1-14-6-8-15(9-7-14)18-10-19(25-21(22)24-18)20-12-28(27-26-20)11-16-4-3-5-17(23-16)13-29-2/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25)
InChIKeyQQCSUIUCXKWDBH-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.88
Rot. Bonds6

About 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine

4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine (PubChem CID 165100654) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine
PubChem CID165100654
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine
SMILESCOCc1cccc(Cn2cc(-c3cc(-c4ccc(C)cc4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H21N7O/c1-14-6-8-15(9-7-14)18-10-19(25-21(22)24-18)20-12-28(27-26-20)11-16-4-3-5-17(23-16)13-29-2/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25)
InChIKeyQQCSUIUCXKWDBH-UHFFFAOYSA-N
XLogP2.88
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine (CID 165100654) is 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine is COCc1cccc(Cn2cc(-c3cc(-c4ccc(C)cc4)nc(N)n3)nn2)n1.
What is the InChIKey of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine?
The InChIKey is QQCSUIUCXKWDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-14-6-8-15(9-7-14)18-10-19(25-21(22)24-18)20-12-28(27-26-20)11-16-4-3-5-17(23-16)13-29-2/h3-10,12H,11,13H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine?
4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine has a molecular weight of 387.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165100654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).