tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol

C50H57Cl2N7O7 — CID 157092894

About tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol

tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol (PubChem CID 157092894) has the molecular formula C50H57Cl2N7O7 and a molecular weight of 938.95 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol
• PubChem CID: 157092894
• Molecular Formula: C50H57Cl2N7O7
• Molecular Weight: 938.95 g/mol
• Exact Mass: 937.37
• IUPAC Name: tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol
• SMILES: COc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2Cl)n1.COc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CO)ccc2Cl)n1
• InChI: InChI=1S/C30H37ClN4O5.C20H20ClN3O2/c1-18(2)20-11-13-21(14-12-20)24-32-25(34-26(33-24)38-9)22-16-19(10-15-23(22)31)17-35(27(36)39-29(3,4)5)28(37)40-30(6,7)8;1-12(2)14-5-7-15(8-6-14)18-22-19(24-20(23-18)26-3)16-10-13(11-25)4-9-17(16)21/h10-16,18H,17H2,1-9H3;4-10,12,25H,11H2,1-3H3
• InChIKey: AEWHXIQCGCNORU-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 171.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.95
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol?

The IUPAC name of tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol (CID 157092894) is tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol.

What is the SMILES notation for tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol?

The canonical SMILES for tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol is COc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2Cl)n1.COc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CO)ccc2Cl)n1.

What is the InChIKey of tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol?

The InChIKey is AEWHXIQCGCNORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5.C20H20ClN3O2/c1-18(2)20-11-13-21(14-12-20)24-32-25(34-26(33-24)38-9)22-16-19(10-15-23(22)31)17-35(27(36)39-29(3,4)5)28(37)40-30(6,7)8;1-12(2)14-5-7-15(8-6-14)18-22-19(24-20(23-18)26-3)16-10-13(11-25)4-9-17(16)21/h10-16,18H,17H2,1-9H3;4-10,12,25H,11H2,1-3H3.

What are the key properties of tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol?

tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol has a molecular weight of 938.95 g/mol, XLogP of 12.15, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol is sourced from PubChem (CID 157092894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).