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

C37H46Cl2N6O6 — CID 144709299

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

tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate (PubChem CID 144709299) has the molecular formula C37H46Cl2N6O6 and a molecular weight of 741.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate
• PubChem CID: 144709299
• Molecular Formula: C37H46Cl2N6O6
• Molecular Weight: 741.72 g/mol
• Exact Mass: 740.29
• IUPAC Name: tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate
• SMILES: CCC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(CCC4CCCCC4NC(=O)OC(C)(C)C)nc32)c1
• InChI: InChI=1S/C37H46Cl2N6O6/c1-7-30(46)41-25-13-10-11-22(17-25)20-45-34-24(21-44(36(45)48)33-31(38)27(49-5)18-28(50-6)32(33)39)19-40-29(43-34)16-15-23-12-8-9-14-26(23)42-35(47)51-37(2,3)4/h10-11,13,17-19,23,26H,7-9,12,14-16,20-21H2,1-6H3,(H,41,46)(H,42,47)
• InChIKey: IQTGRNWSNQVCEZ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.72
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate (CID 144709299) is tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate is CCC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(CCC4CCCCC4NC(=O)OC(C)(C)C)nc32)c1.

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

The InChIKey is IQTGRNWSNQVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N6O6/c1-7-30(46)41-25-13-10-11-22(17-25)20-45-34-24(21-44(36(45)48)33-31(38)27(49-5)18-28(50-6)32(33)39)19-40-29(43-34)16-15-23-12-8-9-14-26(23)42-35(47)51-37(2,3)4/h10-11,13,17-19,23,26H,7-9,12,14-16,20-21H2,1-6H3,(H,41,46)(H,42,47).

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

tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 741.72 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 144709299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).