5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

C29H31ClN4O6 — CID 118875550

About 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875550) has the molecular formula C29H31ClN4O6 and a molecular weight of 567.04 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875550
• Molecular Formula: C29H31ClN4O6
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.19
• IUPAC Name: 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(Oc2cnc3c(c2C(O)c2ccc(Cl)cc2)c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cn1
• InChI: InChI=1S/C29H31ClN4O6/c1-18-7-12-21(16-31-18)40-22-17-32-27-25(24(22)26(35)19-8-10-20(30)11-9-19)28(36)34(29(37)33(27)2)13-5-15-39-23-6-3-4-14-38-23/h7-12,16-17,23,26,35H,3-6,13-15H2,1-2H3
• InChIKey: QFBAGIYKORMTQD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 117.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875550) is 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cc1ccc(Oc2cnc3c(c2C(O)c2ccc(Cl)cc2)c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cn1.

What is the InChIKey of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is QFBAGIYKORMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6/c1-18-7-12-21(16-31-18)40-22-17-32-27-25(24(22)26(35)19-8-10-20(30)11-9-19)28(36)34(29(37)33(27)2)13-5-15-39-23-6-3-4-14-38-23/h7-12,16-17,23,26,35H,3-6,13-15H2,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 567.04 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).