[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate

C34H48N6O4 — CID 90712200

About [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate

[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate (PubChem CID 90712200) has the molecular formula C34H48N6O4 and a molecular weight of 604.80 g/mol. Its IUPAC name is [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate
• PubChem CID: 90712200
• Molecular Formula: C34H48N6O4
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.37
• IUPAC Name: [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(c1cccc(OC)c1C)C(C)C)c1ccnc(Nc2ccc(C(=O)N(C)CCN(CC)CC)cc2)n1
• InChI: InChI=1S/C34H48N6O4/c1-9-21-40(34(42)44-31(24(4)5)28-13-12-14-29(43-8)25(28)6)30-19-20-35-33(37-30)36-27-17-15-26(16-18-27)32(41)38(7)22-23-39(10-2)11-3/h12-20,24,31H,9-11,21-23H2,1-8H3,(H,35,36,37)
• InChIKey: AJPNDHHQUPNZKP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The IUPAC name of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate (CID 90712200) is [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate.

What is the SMILES notation for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The canonical SMILES for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate is CCCN(C(=O)OC(c1cccc(OC)c1C)C(C)C)c1ccnc(Nc2ccc(C(=O)N(C)CCN(CC)CC)cc2)n1.

What is the InChIKey of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The InChIKey is AJPNDHHQUPNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O4/c1-9-21-40(34(42)44-31(24(4)5)28-13-12-14-29(43-8)25(28)6)30-19-20-35-33(37-30)36-27-17-15-26(16-18-27)32(41)38(7)22-23-39(10-2)11-3/h12-20,24,31H,9-11,21-23H2,1-8H3,(H,35,36,37).

What are the key properties of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate?

[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate has a molecular weight of 604.80 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-propylcarbamate is sourced from PubChem (CID 90712200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).