N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride

C28H38ClN5O5 — CID 66967590

About N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride

N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride (PubChem CID 66967590) has the molecular formula C28H38ClN5O5 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
• PubChem CID: 66967590
• Molecular Formula: C28H38ClN5O5
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
• SMILES: CCOc1cccc(CN(C)C(=O)C=Cc2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)c1OCC.Cl
• InChI: InChI=1S/C28H37N5O5.ClH/c1-4-37-24-8-6-7-22(26(24)38-5-2)19-31(3)25(34)10-9-21-17-23-20-33(28(35)30-27(23)29-18-21)12-11-32-13-15-36-16-14-32;/h6-10,17-18H,4-5,11-16,19-20H2,1-3H3,(H,29,30,35);1H
• InChIKey: XUOZTWUINZKECV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
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-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?

The IUPAC name of N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride (CID 66967590) is N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride.

What is the SMILES notation for N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?

The canonical SMILES for N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride is CCOc1cccc(CN(C)C(=O)C=Cc2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)c1OCC.Cl.

What is the InChIKey of N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?

The InChIKey is XUOZTWUINZKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5.ClH/c1-4-37-24-8-6-7-22(26(24)38-5-2)19-31(3)25(34)10-9-21-17-23-20-33(28(35)30-27(23)29-18-21)12-11-32-13-15-36-16-14-32;/h6-10,17-18H,4-5,11-16,19-20H2,1-3H3,(H,29,30,35);1H.

What are the key properties of N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?

N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 560.10 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 66967590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).