(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

C33H37N7O5 — CID 11786835

About (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 11786835) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 11786835
• Molecular Formula: C33H37N7O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.29
• IUPAC Name: (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• SMILES: COc1ccc(OC(=O)N(c2ccnc(Nc3ccc(N4CCN(CC(N)=O)CC4)cc3)n2)c2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C33H37N7O5/c1-22-6-5-7-23(2)31(22)40(33(42)45-27-13-12-26(43-3)20-28(27)44-4)30-14-15-35-32(37-30)36-24-8-10-25(11-9-24)39-18-16-38(17-19-39)21-29(34)41/h5-15,20H,16-19,21H2,1-4H3,(H2,34,41)(H,35,36,37)
• InChIKey: OIHCYDKVRSOJFA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (CID 11786835) is (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is COc1ccc(OC(=O)N(c2ccnc(Nc3ccc(N4CCN(CC(N)=O)CC4)cc3)n2)c2c(C)cccc2C)c(OC)c1.

What is the InChIKey of (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is OIHCYDKVRSOJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-22-6-5-7-23(2)31(22)40(33(42)45-27-13-12-26(43-3)20-28(27)44-4)30-14-15-35-32(37-30)36-24-8-10-25(11-9-24)39-18-16-38(17-19-39)21-29(34)41/h5-15,20H,16-19,21H2,1-4H3,(H2,34,41)(H,35,36,37).

What are the key properties of (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 611.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 11786835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).