tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate

C35H37Cl2N7O6 — CID 90437508

About tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate

tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate (PubChem CID 90437508) has the molecular formula C35H37Cl2N7O6 and a molecular weight of 722.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
• PubChem CID: 90437508
• Molecular Formula: C35H37Cl2N7O6
• Molecular Weight: 722.63 g/mol
• Exact Mass: 721.22
• IUPAC Name: tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
• SMILES: CCC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(Nc4ccccc4NC(=O)OC(C)(C)C)nc32)c1
• InChI: InChI=1S/C35H37Cl2N7O6/c1-7-27(45)39-22-12-10-11-20(15-22)18-44-31-21(19-43(34(44)47)30-28(36)25(48-5)16-26(49-6)29(30)37)17-38-32(42-31)40-23-13-8-9-14-24(23)41-33(46)50-35(2,3)4/h8-17H,7,18-19H2,1-6H3,(H,39,45)(H,41,46)(H,38,40,42)
• InChIKey: MOHKBFWACXVHNT-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.63
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate (CID 90437508) is tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate is CCC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(Nc4ccccc4NC(=O)OC(C)(C)C)nc32)c1.

What is the InChIKey of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?

The InChIKey is MOHKBFWACXVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N7O6/c1-7-27(45)39-22-12-10-11-20(15-22)18-44-31-21(19-43(34(44)47)30-28(36)25(48-5)16-26(49-6)29(30)37)17-38-32(42-31)40-23-13-8-9-14-24(23)41-33(46)50-35(2,3)4/h8-17H,7,18-19H2,1-6H3,(H,39,45)(H,41,46)(H,38,40,42).

What are the key properties of tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate?

tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate has a molecular weight of 722.63 g/mol, XLogP of 8.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate is sourced from PubChem (CID 90437508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).