3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde

C50H50Cl2N8O8 — CID 157200797

About 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde (PubChem CID 157200797) has the molecular formula C50H50Cl2N8O8 and a molecular weight of 961.90 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde.

Molecular Properties

• Compound Name: 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde
• PubChem CID: 157200797
• Molecular Formula: C50H50Cl2N8O8
• Molecular Weight: 961.90 g/mol
• Exact Mass: 960.31
• IUPAC Name: 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde
• SMILES: CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C)nc3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Oc3ccc(C)nc3)cnc2n(C)c1=O.O=Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClN4O4.C18H20N4O3.C7H5ClO/c1-4-5-12-30-24(32)21-20(22(31)16-7-9-17(26)10-8-16)19(14-28-23(21)29(3)25(30)33)34-18-11-6-15(2)27-13-18;1-4-5-8-22-17(23)15-9-14(11-20-16(15)21(3)18(22)24)25-13-7-6-12(2)19-10-13;8-7-3-1-6(5-9)2-4-7/h6-11,13-14,22,31H,4-5,12H2,1-3H3;6-7,9-11H,4-5,8H2,1-3H3;1-5H
• InChIKey: AQTTYHMDWDPEMQ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 195.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.90
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde (CID 157200797) is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde.

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

The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cc3)c(Oc3ccc(C)nc3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Oc3ccc(C)nc3)cnc2n(C)c1=O.O=Cc1ccc(Cl)cc1.

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

The InChIKey is AQTTYHMDWDPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4.C18H20N4O3.C7H5ClO/c1-4-5-12-30-24(32)21-20(22(31)16-7-9-17(26)10-8-16)19(14-28-23(21)29(3)25(30)33)34-18-11-6-15(2)27-13-18;1-4-5-8-22-17(23)15-9-14(11-20-16(15)21(3)18(22)24)25-13-7-6-12(2)19-10-13;8-7-3-1-6(5-9)2-4-7/h6-11,13-14,22,31H,4-5,12H2,1-3H3;6-7,9-11H,4-5,8H2,1-3H3;1-5H.

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

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde has a molecular weight of 961.90 g/mol, XLogP of 8.67, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde is sourced from PubChem (CID 157200797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).