4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine

C23H25N7O — CID 135241997

About 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine

4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 135241997) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine
• PubChem CID: 135241997
• Molecular Formula: C23H25N7O
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.21
• IUPAC Name: 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine
• SMILES: COCc1cccc(Cn2cc(-c3cc(-c4cccc(C(C)C)c4)nc(N)n3)nn2)n1
• InChI: InChI=1S/C23H25N7O/c1-15(2)16-6-4-7-17(10-16)20-11-21(27-23(24)26-20)22-13-30(29-28-22)12-18-8-5-9-19(25-18)14-31-3/h4-11,13,15H,12,14H2,1-3H3,(H2,24,26,27)
• InChIKey: PCHKDZUBCPNBLU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine?

The IUPAC name of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine (CID 135241997) is 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine?

The canonical SMILES for 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine is COCc1cccc(Cn2cc(-c3cc(-c4cccc(C(C)C)c4)nc(N)n3)nn2)n1.

What is the InChIKey of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine?

The InChIKey is PCHKDZUBCPNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-15(2)16-6-4-7-17(10-16)20-11-21(27-23(24)26-20)22-13-30(29-28-22)12-18-8-5-9-19(25-18)14-31-3/h4-11,13,15H,12,14H2,1-3H3,(H2,24,26,27).

What are the key properties of 4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine?

4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 415.50 g/mol, XLogP of 3.70, 7 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-(3-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 135241997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).