N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide

C26H26Cl2N4O5 — CID 158445055

About N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide (PubChem CID 158445055) has the molecular formula C26H26Cl2N4O5 and a molecular weight of 545.42 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide
• PubChem CID: 158445055
• Molecular Formula: C26H26Cl2N4O5
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.13
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CO)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C26H26Cl2N4O5/c1-5-23(34)31-19-8-15(13-33)6-7-16(19)9-17-10-22(30-14-29-17)32(2)24(35)11-18-25(27)20(36-3)12-21(37-4)26(18)28/h5-8,10,12,14,33H,1,9,11,13H2,2-4H3,(H,31,34)
• InChIKey: HDHCRLUBKZAKIR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide (CID 158445055) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CO)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide?

The InChIKey is HDHCRLUBKZAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O5/c1-5-23(34)31-19-8-15(13-33)6-7-16(19)9-17-10-22(30-14-29-17)32(2)24(35)11-18-25(27)20(36-3)12-21(37-4)26(18)28/h5-8,10,12,14,33H,1,9,11,13H2,2-4H3,(H,31,34).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide has a molecular weight of 545.42 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 158445055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).