(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C35H42N6O5 — CID 69063116

About (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 69063116) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 69063116
• Molecular Formula: C35H42N6O5
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.32
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: CCN(CC)CCCNC(=O)c1cccc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(OC)cc3OC)n2)c1
• InChI: InChI=1S/C35H42N6O5/c1-7-40(8-2)21-11-19-36-33(42)26-14-10-15-27(22-26)38-34-37-20-18-31(39-34)41(29-17-16-28(44-5)23-30(29)45-6)35(43)46-32-24(3)12-9-13-25(32)4/h9-10,12-18,20,22-23H,7-8,11,19,21H2,1-6H3,(H,36,42)(H,37,38,39)
• InChIKey: OLNDYIZDLYBBBP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	6.65
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-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 69063116) is (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is CCN(CC)CCCNC(=O)c1cccc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(OC)cc3OC)n2)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is OLNDYIZDLYBBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-7-40(8-2)21-11-19-36-33(42)26-14-10-15-27(22-26)38-34-37-20-18-31(39-34)41(29-17-16-28(44-5)23-30(29)45-6)35(43)46-32-24(3)12-9-13-25(32)4/h9-10,12-18,20,22-23H,7-8,11,19,21H2,1-6H3,(H,36,42)(H,37,38,39).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 626.76 g/mol, XLogP of 6.65, 14 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-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 69063116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).