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

C28H30Cl2N4O5 — CID 161035021

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

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)phenyl]prop-2-enamide (PubChem CID 161035021) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]prop-2-enamide
• PubChem CID: 161035021
• Molecular Formula: C28H30Cl2N4O5
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.16
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCCO)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C28H30Cl2N4O5/c1-5-25(36)33-21-11-17(7-6-10-35)8-9-18(21)12-19-13-24(32-16-31-19)34(2)26(37)14-20-27(29)22(38-3)15-23(39-4)28(20)30/h5,8-9,11,13,15-16,35H,1,6-7,10,12,14H2,2-4H3,(H,33,36)
• InChIKey: UADFPSZDFMTFQF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	4.65
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-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]prop-2-enamide (CID 161035021) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCCO)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-(3-hydroxypropyl)phenyl]prop-2-enamide?

The InChIKey is UADFPSZDFMTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c1-5-25(36)33-21-11-17(7-6-10-35)8-9-18(21)12-19-13-24(32-16-31-19)34(2)26(37)14-20-27(29)22(38-3)15-23(39-4)28(20)30/h5,8-9,11,13,15-16,35H,1,6-7,10,12,14H2,2-4H3,(H,33,36).

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

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(3-hydroxypropyl)phenyl]prop-2-enamide has a molecular weight of 573.48 g/mol, XLogP of 4.65, 12 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-(3-hydroxypropyl)phenyl]prop-2-enamide is sourced from PubChem (CID 161035021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).