6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine

C16H20ClN7 — CID 118568224

About 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 118568224) has the molecular formula C16H20ClN7 and a molecular weight of 345.84 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine
• PubChem CID: 118568224
• Molecular Formula: C16H20ClN7
• Molecular Weight: 345.84 g/mol
• Exact Mass: 345.15
• IUPAC Name: 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine
• SMILES: Cc1c(Cl)cccc1-c1cc(NCCC2=NC(C)NN2)nc(N)n1
• InChI: InChI=1S/C16H20ClN7/c1-9-11(4-3-5-12(9)17)13-8-15(22-16(18)21-13)19-7-6-14-20-10(2)23-24-14/h3-5,8,10,23H,6-7H2,1-2H3,(H,20,24)(H3,18,19,21,22)
• InChIKey: SWEHXEUARPUYGA-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 100.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.84
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine?

The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 118568224) is 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCC2=NC(C)NN2)nc(N)n1.

What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine?

The InChIKey is SWEHXEUARPUYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7/c1-9-11(4-3-5-12(9)17)13-8-15(22-16(18)21-13)19-7-6-14-20-10(2)23-24-14/h3-5,8,10,23H,6-7H2,1-2H3,(H,20,24)(H3,18,19,21,22).

What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine?

6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 345.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118568224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).