5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane

C83H89ClN18 — CID 159565488

About 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane

5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane (PubChem CID 159565488) has the molecular formula C83H89ClN18 and a molecular weight of 1374.20 g/mol. Its IUPAC name is 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane.

Molecular Properties

• Compound Name: 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane
• PubChem CID: 159565488
• Molecular Formula: C83H89ClN18
• Molecular Weight: 1374.20 g/mol
• Exact Mass: 1372.72
• IUPAC Name: 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane
• SMILES: CC.Cc1ccc(Nc2nc(Nc3ccccc3C)c3cc[nH]c3n2)c(C)c1.Cc1ccc(Nc2nc(Nc3ccccc3C)c3cc[nH]c3n2)c(C)c1.Cc1ccc(Nc2ncc(C)c(Nc3ccccc3C)n2)c(C)c1.Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)c(C)c1
• InChI: InChI=1S/2C21H21N5.C20H22N4.C19H19ClN4.C2H6/c2*1-13-8-9-18(15(3)12-13)24-21-25-19-16(10-11-22-19)20(26-21)23-17-7-5-4-6-14(17)2;1-13-9-10-18(15(3)11-13)23-20-21-12-16(4)19(24-20)22-17-8-6-5-7-14(17)2;1-12-8-9-17(14(3)10-12)23-19-21-11-15(20)18(24-19)22-16-7-5-4-6-13(16)2;1-2/h2*4-12H,1-3H3,(H3,22,23,24,25,26);5-12H,1-4H3,(H2,21,22,23,24);4-11H,1-3H3,(H2,21,22,23,24);1-2H3
• InChIKey: MHDKKIHODKEIEM-UHFFFAOYSA-N
• XLogP: 22.51
• TPSA: 230.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.20
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane?

The IUPAC name of 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane (CID 159565488) is 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane.

What is the SMILES notation for 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane?

The canonical SMILES for 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane is CC.Cc1ccc(Nc2nc(Nc3ccccc3C)c3cc[nH]c3n2)c(C)c1.Cc1ccc(Nc2nc(Nc3ccccc3C)c3cc[nH]c3n2)c(C)c1.Cc1ccc(Nc2ncc(C)c(Nc3ccccc3C)n2)c(C)c1.Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)c(C)c1.

What is the InChIKey of 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane?

The InChIKey is MHDKKIHODKEIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21N5.C20H22N4.C19H19ClN4.C2H6/c2*1-13-8-9-18(15(3)12-13)24-21-25-19-16(10-11-22-19)20(26-21)23-17-7-5-4-6-14(17)2;1-13-9-10-18(15(3)11-13)23-20-21-12-16(4)19(24-20)22-17-8-6-5-7-14(17)2;1-12-8-9-17(14(3)10-12)23-19-21-11-15(20)18(24-19)22-16-7-5-4-6-13(16)2;1-2/h2*4-12H,1-3H3,(H3,22,23,24,25,26);5-12H,1-4H3,(H2,21,22,23,24);4-11H,1-3H3,(H2,21,22,23,24);1-2H3.

What are the key properties of 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane?

5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane has a molecular weight of 1374.20 g/mol, XLogP of 22.51, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;2-N-(2,4-dimethylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-(2,4-dimethylphenyl)-4-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine);ethane is sourced from PubChem (CID 159565488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).