(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C36H44N6O5 — CID 69065413

About (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 69065413) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 69065413
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(N(C(=O)Oc3c(C)cc(C)cc3C)c3ccc(OC)cc3OC)n2)cc1
• InChI: InChI=1S/C36H44N6O5/c1-9-41(10-2)20-19-40(6)34(43)27-11-13-28(14-12-27)38-35-37-18-17-32(39-35)42(30-16-15-29(45-7)23-31(30)46-8)36(44)47-33-25(4)21-24(3)22-26(33)5/h11-18,21-23H,9-10,19-20H2,1-8H3,(H,37,38,39)
• InChIKey: LRFAFGZMVLVOMU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 69065413) is (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(N(C(=O)Oc3c(C)cc(C)cc3C)c3ccc(OC)cc3OC)n2)cc1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is LRFAFGZMVLVOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-9-41(10-2)20-19-40(6)34(43)27-11-13-28(14-12-27)38-35-37-18-17-32(39-35)42(30-16-15-29(45-7)23-31(30)46-8)36(44)47-33-25(4)21-24(3)22-26(33)5/h11-18,21-23H,9-10,19-20H2,1-8H3,(H,37,38,39).

What are the key properties of (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 640.79 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 69065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).