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

C26H26Cl2N4O4 — CID 147139373

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

(E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide (PubChem CID 147139373) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
• PubChem CID: 147139373
• Molecular Formula: C26H26Cl2N4O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.13
• IUPAC Name: (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1ccccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C26H26Cl2N4O4/c1-5-8-23(33)31-19-10-7-6-9-16(19)11-17-12-22(30-15-29-17)32(2)24(34)13-18-25(27)20(35-3)14-21(36-4)26(18)28/h5-10,12,14-15H,11,13H2,1-4H3,(H,31,33)/b8-5+
• InChIKey: BRUKMPUSZKEUNZ-VMPITWQZSA-N
• XLogP: 5.11
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide (CID 147139373) is (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide.

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

The canonical SMILES for (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1ccccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

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

The InChIKey is BRUKMPUSZKEUNZ-VMPITWQZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-5-8-23(33)31-19-10-7-6-9-16(19)11-17-12-22(30-15-29-17)32(2)24(34)13-18-25(27)20(35-3)14-21(36-4)26(18)28/h5-10,12,14-15H,11,13H2,1-4H3,(H,31,33)/b8-5+.

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

(E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide has a molecular weight of 529.42 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 147139373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).