2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C29H24N10 — CID 166036108

About 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166036108) has the molecular formula C29H24N10 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 166036108
• Molecular Formula: C29H24N10
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(-c5cn(Cc6ccccc6)nn5)cc4)n3)n2)n1
• InChI: InChI=1S/C29H24N10/c1-20-6-5-9-24(32-20)28-30-16-14-26(35-28)34-27-15-17-31-29(36-27)33-23-12-10-22(11-13-23)25-19-39(38-37-25)18-21-7-3-2-4-8-21/h2-17,19H,18H2,1H3,(H2,30,31,33,34,35,36)
• InChIKey: WICPYLYHFPYGTJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166036108) is 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(-c5cn(Cc6ccccc6)nn5)cc4)n3)n2)n1.

What is the InChIKey of 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is WICPYLYHFPYGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N10/c1-20-6-5-9-24(32-20)28-30-16-14-26(35-28)34-27-15-17-31-29(36-27)33-23-12-10-22(11-13-23)25-19-39(38-37-25)18-21-7-3-2-4-8-21/h2-17,19H,18H2,1H3,(H2,30,31,33,34,35,36).

What are the key properties of 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 512.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166036108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).