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

C50H44Cl2F6N8O8 — CID 158839000

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

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde (PubChem CID 158839000) has the molecular formula C50H44Cl2F6N8O8 and a molecular weight of 1069.84 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde
• PubChem CID: 158839000
• Molecular Formula: C50H44Cl2F6N8O8
• Molecular Weight: 1069.84 g/mol
• Exact Mass: 1068.26
• IUPAC Name: 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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(F)(F)F)nc3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cnc2n(C)c1=O.O=Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClF3N4O4.C18H17F3N4O3.C7H5ClO/c1-3-4-11-33-23(35)20-19(21(34)14-5-7-15(26)8-6-14)17(13-31-22(20)32(2)24(33)36)37-16-9-10-18(30-12-16)25(27,28)29;1-3-4-7-25-16(26)13-8-12(10-23-15(13)24(2)17(25)27)28-11-5-6-14(22-9-11)18(19,20)21;8-7-3-1-6(5-9)2-4-7/h5-10,12-13,21,34H,3-4,11H2,1-2H3;5-6,8-10H,3-4,7H2,1-2H3;1-5H
• InChIKey: IXZOBNANKJOKQH-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 195.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.84
LogP ≤ 5	10.09
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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde (CID 158839000) is 3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-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(F)(F)F)nc3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Oc3ccc(C(F)(F)F)nc3)cnc2n(C)c1=O.O=Cc1ccc(Cl)cc1.

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

The InChIKey is IXZOBNANKJOKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4.C18H17F3N4O3.C7H5ClO/c1-3-4-11-33-23(35)20-19(21(34)14-5-7-15(26)8-6-14)17(13-31-22(20)32(2)24(33)36)37-16-9-10-18(30-12-16)25(27,28)29;1-3-4-7-25-16(26)13-8-12(10-23-15(13)24(2)17(25)27)28-11-5-6-14(22-9-11)18(19,20)21;8-7-3-1-6(5-9)2-4-7/h5-10,12-13,21,34H,3-4,11H2,1-2H3;5-6,8-10H,3-4,7H2,1-2H3;1-5H.

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

3-butyl-5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde has a molecular weight of 1069.84 g/mol, XLogP of 10.09, 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-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;3-butyl-1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrido[2,3-d]pyrimidine-2,4-dione;4-chlorobenzaldehyde is sourced from PubChem (CID 158839000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).