(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate

C30H30N4O7 — CID 146253608

About (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate

(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate (PubChem CID 146253608) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate
• PubChem CID: 146253608
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)c#ccc2C)c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C30H30N4O7/c1-18-9-8-10-19(2)27(18)41-30(35)34(22-12-11-21(36-3)17-23(22)37-4)26-13-14-31-29(33-26)32-20-15-24(38-5)28(40-7)25(16-20)39-6/h9,11-17H,1-7H3,(H,31,32,33)
• InChIKey: BMTDKYWGMJMPLZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate (CID 146253608) is (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)c#ccc2C)c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate?

The InChIKey is BMTDKYWGMJMPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-18-9-8-10-19(2)27(18)41-30(35)34(22-12-11-21(36-3)17-23(22)37-4)26-13-14-31-29(33-26)32-20-15-24(38-5)28(40-7)25(16-20)39-6/h9,11-17H,1-7H3,(H,31,32,33).

What are the key properties of (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate?

(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate has a molecular weight of 558.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 146253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).