[5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate

C40H51N7O4 — CID 90900144

About [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate

[5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate (PubChem CID 90900144) has the molecular formula C40H51N7O4 and a molecular weight of 693.89 g/mol. Its IUPAC name is [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 90900144
• Molecular Formula: C40H51N7O4
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.40
• IUPAC Name: [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate
• SMILES: CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(NC(=O)Oc3cc(CCC(=O)N(CC)CC)ccc3-c3cccc(C)c3C)n2)cc1
• InChI: InChI=1S/C40H51N7O4/c1-8-46(9-2)26-25-45(7)38(49)31-17-19-32(20-18-31)42-39-41-24-23-36(43-39)44-40(50)51-35-27-30(16-22-37(48)47(10-3)11-4)15-21-34(35)33-14-12-13-28(5)29(33)6/h12-15,17-21,23-24,27H,8-11,16,22,25-26H2,1-7H3,(H2,41,42,43,44,50)
• InChIKey: NCZLWICTSYNXAZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate (CID 90900144) is [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate is CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(NC(=O)Oc3cc(CCC(=O)N(CC)CC)ccc3-c3cccc(C)c3C)n2)cc1.

What is the InChIKey of [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is NCZLWICTSYNXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O4/c1-8-46(9-2)26-25-45(7)38(49)31-17-19-32(20-18-31)42-39-41-24-23-36(43-39)44-40(50)51-35-27-30(16-22-37(48)47(10-3)11-4)15-21-34(35)33-14-12-13-28(5)29(33)6/h12-15,17-21,23-24,27H,8-11,16,22,25-26H2,1-7H3,(H2,41,42,43,44,50).

What are the key properties of [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?

[5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 693.89 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(diethylamino)-3-oxopropyl]-2-(2,3-dimethylphenyl)phenyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90900144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).