6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane

C50H65Cl3N10O8 — CID 160758373

About 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane

6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane (PubChem CID 160758373) has the molecular formula C50H65Cl3N10O8 and a molecular weight of 1040.49 g/mol. Its IUPAC name is 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane.

Molecular Properties

• Compound Name: 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane
• PubChem CID: 160758373
• Molecular Formula: C50H65Cl3N10O8
• Molecular Weight: 1040.49 g/mol
• Exact Mass: 1038.41
• IUPAC Name: 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane
• SMILES: C.C.CCc1occc(=O)c1O.CCc1occc(=O)c1Oc1nc(Nc2ccc(OC)c(Cl)c2)nc(NC2CCCCCC2)n1.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1Cl
• InChI: InChI=1S/C24H28ClN5O4.C17H21Cl2N5O.C7H8O3.2CH4/c1-3-19-21(18(31)12-13-33-19)34-24-29-22(26-15-8-6-4-5-7-9-15)28-23(30-24)27-16-10-11-20(32-2)17(25)14-16;1-25-14-9-8-12(10-13(14)18)21-17-23-15(19)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2-6-7(9)5(8)3-4-10-6;;/h10-15H,3-9H2,1-2H3,(H2,26,27,28,29,30);8-11H,2-7H2,1H3,(H2,20,21,22,23,24);3-4,9H,2H2,1H3;2*1H4
• InChIKey: RXSPFWZFKXFJAZ-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 233.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.49
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane?

The IUPAC name of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane (CID 160758373) is 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane.

What is the SMILES notation for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane?

The canonical SMILES for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane is C.C.CCc1occc(=O)c1O.CCc1occc(=O)c1Oc1nc(Nc2ccc(OC)c(Cl)c2)nc(NC2CCCCCC2)n1.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1Cl.

What is the InChIKey of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane?

The InChIKey is RXSPFWZFKXFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4.C17H21Cl2N5O.C7H8O3.2CH4/c1-3-19-21(18(31)12-13-33-19)34-24-29-22(26-15-8-6-4-5-7-9-15)28-23(30-24)27-16-10-11-20(32-2)17(25)14-16;1-25-14-9-8-12(10-13(14)18)21-17-23-15(19)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2-6-7(9)5(8)3-4-10-6;;/h10-15H,3-9H2,1-2H3,(H2,26,27,28,29,30);8-11H,2-7H2,1H3,(H2,20,21,22,23,24);3-4,9H,2H2,1H3;2*1H4.

What are the key properties of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane?

6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane has a molecular weight of 1040.49 g/mol, XLogP of 12.97, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;3-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]oxy]-2-ethylpyran-4-one;2-ethyl-3-hydroxypyran-4-one;methane is sourced from PubChem (CID 160758373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).