4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine

C101H126Cl6N22O4 — CID 161024684

About 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine

4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 161024684) has the molecular formula C101H126Cl6N22O4 and a molecular weight of 1924.99 g/mol. Its IUPAC name is 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 161024684
• Molecular Formula: C101H126Cl6N22O4
• Molecular Weight: 1924.99 g/mol
• Exact Mass: 1920.85
• IUPAC Name: 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
• SMILES: CC(C)=CCC/C(C)=C/CNc1cc(-c2cccc(Cl)c2C)nc(N)n1.CCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.CCOCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCC2CCCO2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCC2CCOCC2)nc(N)n1
• InChI: InChI=1S/C21H27ClN4.C18H22ClN3O.C17H20ClN3O.C16H21ClN4O.C15H19ClN4.C14H17ClN4O/c1-14(2)7-5-8-15(3)11-12-24-20-13-19(25-21(23)26-20)17-9-6-10-18(22)16(17)4;1-12-15(3-2-4-16(12)19)17-11-14(21-18(20)22-17)6-5-13-7-9-23-10-8-13;1-11-14(5-2-6-15(11)18)16-10-12(20-17(19)21-16)7-8-13-4-3-9-22-13;1-3-22-9-5-8-19-15-10-14(20-16(18)21-15)12-6-4-7-13(17)11(12)2;1-3-4-8-18-14-9-13(19-15(17)20-14)11-6-5-7-12(16)10(11)2;1-9-10(4-3-5-11(9)15)12-8-13(17-6-7-20-2)19-14(16)18-12/h6-7,9-11,13H,5,8,12H2,1-4H3,(H3,23,24,25,26);2-4,11,13H,5-10H2,1H3,(H2,20,21,22);2,5-6,10,13H,3-4,7-9H2,1H3,(H2,19,20,21);4,6-7,10H,3,5,8-9H2,1-2H3,(H3,18,19,20,21);5-7,9H,3-4,8H2,1-2H3,(H3,17,18,19,20);3-5,8H,6-7H2,1-2H3,(H3,16,17,18,19)/b15-11+
• InChIKey: TYVCOMQMFYONMN-BSPLOEOUSA-N
• XLogP: 23.81
• TPSA: 395.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.99
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine (CID 161024684) is 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine is CC(C)=CCC/C(C)=C/CNc1cc(-c2cccc(Cl)c2C)nc(N)n1.CCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.CCOCCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.COCCNc1cc(-c2cccc(Cl)c2C)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCC2CCCO2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCC2CCOCC2)nc(N)n1.

What is the InChIKey of 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine?

The InChIKey is TYVCOMQMFYONMN-BSPLOEOUSA-N. The full InChI is InChI=1S/C21H27ClN4.C18H22ClN3O.C17H20ClN3O.C16H21ClN4O.C15H19ClN4.C14H17ClN4O/c1-14(2)7-5-8-15(3)11-12-24-20-13-19(25-21(23)26-20)17-9-6-10-18(22)16(17)4;1-12-15(3-2-4-16(12)19)17-11-14(21-18(20)22-17)6-5-13-7-9-23-10-8-13;1-11-14(5-2-6-15(11)18)16-10-12(20-17(19)21-16)7-8-13-4-3-9-22-13;1-3-22-9-5-8-19-15-10-14(20-16(18)21-15)12-6-4-7-13(17)11(12)2;1-3-4-8-18-14-9-13(19-15(17)20-14)11-6-5-7-12(16)10(11)2;1-9-10(4-3-5-11(9)15)12-8-13(17-6-7-20-2)19-14(16)18-12/h6-7,9-11,13H,5,8,12H2,1-4H3,(H3,23,24,25,26);2-4,11,13H,5-10H2,1H3,(H2,20,21,22);2,5-6,10,13H,3-4,7-9H2,1H3,(H2,19,20,21);4,6-7,10H,3,5,8-9H2,1-2H3,(H3,18,19,20,21);5-7,9H,3-4,8H2,1-2H3,(H3,17,18,19,20);3-5,8H,6-7H2,1-2H3,(H3,16,17,18,19)/b15-11+;;;;;.

What are the key properties of 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine?

4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 1924.99 g/mol, XLogP of 23.81, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-butyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;4-(3-chloro-2-methylphenyl)-6-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 161024684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).