6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine

C62H63N23O3S3 — CID 160955465

About 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine

6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine (PubChem CID 160955465) has the molecular formula C62H63N23O3S3 and a molecular weight of 1274.54 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine
• PubChem CID: 160955465
• Molecular Formula: C62H63N23O3S3
• Molecular Weight: 1274.54 g/mol
• Exact Mass: 1273.46
• IUPAC Name: 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine
• SMILES: CSc1cc(-c2nc(Nc3cccc(C)c3)n[nH]2)ccc1Oc1cc(N)nc(N)n1.CSc1cc(Oc2cc(N)nc(N)n2)ccc1-c1nc(Nc2cccc(C)c2)n[nH]1.CSc1nc(N)cc(Oc2c(C)cc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2C)n1
• InChI: InChI=1S/C22H23N7OS.2C20H20N8OS/c1-12-6-5-7-16(8-12)24-21-27-20(28-29-21)15-9-13(2)19(14(3)10-15)30-18-11-17(23)25-22(26-18)31-4;1-11-4-3-5-13(8-11)23-20-26-18(27-28-20)12-6-7-14(15(9-12)30-2)29-17-10-16(21)24-19(22)25-17;1-11-4-3-5-12(8-11)23-20-26-18(27-28-20)14-7-6-13(9-15(14)30-2)29-17-10-16(21)24-19(22)25-17/h5-11H,1-4H3,(H2,23,25,26)(H2,24,27,28,29);2*3-10H,1-2H3,(H4,21,22,24,25)(H2,23,26,27,28)
• InChIKey: SWIBWZCQSZIXBE-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 395.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1274.54
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine?

The IUPAC name of 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine (CID 160955465) is 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine is CSc1cc(-c2nc(Nc3cccc(C)c3)n[nH]2)ccc1Oc1cc(N)nc(N)n1.CSc1cc(Oc2cc(N)nc(N)n2)ccc1-c1nc(Nc2cccc(C)c2)n[nH]1.CSc1nc(N)cc(Oc2c(C)cc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2C)n1.

What is the InChIKey of 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine?

The InChIKey is SWIBWZCQSZIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS.2C20H20N8OS/c1-12-6-5-7-16(8-12)24-21-27-20(28-29-21)15-9-13(2)19(14(3)10-15)30-18-11-17(23)25-22(26-18)31-4;1-11-4-3-5-13(8-11)23-20-26-18(27-28-20)12-6-7-14(15(9-12)30-2)29-17-10-16(21)24-19(22)25-17;1-11-4-3-5-12(8-11)23-20-26-18(27-28-20)14-7-6-13(9-15(14)30-2)29-17-10-16(21)24-19(22)25-17/h5-11H,1-4H3,(H2,23,25,26)(H2,24,27,28,29);2*3-10H,1-2H3,(H4,21,22,24,25)(H2,23,26,27,28).

What are the key properties of 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine?

6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine has a molecular weight of 1274.54 g/mol, XLogP of 13.01, 18 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methylsulfanylphenoxy]pyrimidine-2,4-diamine;6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]-3-methylsulfanylphenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 160955465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).