(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C36H44N6O5 — CID 69059580

About (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 69059580) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 69059580
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: CCN(CC)CCCCNC(=O)c1ccc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(OC)cc3OC)n2)cc1
• InChI: InChI=1S/C36H44N6O5/c1-7-41(8-2)23-10-9-21-37-34(43)27-14-16-28(17-15-27)39-35-38-22-20-32(40-35)42(30-19-18-29(45-5)24-31(30)46-6)36(44)47-33-25(3)12-11-13-26(33)4/h11-20,22,24H,7-10,21,23H2,1-6H3,(H,37,43)(H,38,39,40)
• InChIKey: HCMFXQUADZATGJ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 69059580) is (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is CCN(CC)CCCCNC(=O)c1ccc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(OC)cc3OC)n2)cc1.

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

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

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

(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 640.79 g/mol, XLogP of 7.04, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 69059580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).