6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde

C36H36Br2Cl2N8O6 — CID 160781384

About 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde

6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde (PubChem CID 160781384) has the molecular formula C36H36Br2Cl2N8O6 and a molecular weight of 907.45 g/mol. Its IUPAC name is 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde
• PubChem CID: 160781384
• Molecular Formula: C36H36Br2Cl2N8O6
• Molecular Weight: 907.45 g/mol
• Exact Mass: 904.05
• IUPAC Name: 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde
• SMILES: CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cn3)c(Br)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Br)cnc2n(C)c1=O.O=Cc1ccc(Cl)cn1
• InChI: InChI=1S/C18H18BrClN4O3.C12H14BrN3O2.C6H4ClNO/c1-3-4-7-24-17(26)14-13(15(25)12-6-5-10(20)8-21-12)11(19)9-22-16(14)23(2)18(24)27;1-3-4-5-16-11(17)9-6-8(13)7-14-10(9)15(2)12(16)18;7-5-1-2-6(4-9)8-3-5/h5-6,8-9,15,25H,3-4,7H2,1-2H3;6-7H,3-5H2,1-2H3;1-4H
• InChIKey: SAPWWKPSASRRSQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 176.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.45
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde?

The IUPAC name of 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde (CID 160781384) is 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde.

What is the SMILES notation for 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde?

The canonical SMILES for 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cn3)c(Br)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Br)cnc2n(C)c1=O.O=Cc1ccc(Cl)cn1.

What is the InChIKey of 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde?

The InChIKey is SAPWWKPSASRRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4O3.C12H14BrN3O2.C6H4ClNO/c1-3-4-7-24-17(26)14-13(15(25)12-6-5-10(20)8-21-12)11(19)9-22-16(14)23(2)18(24)27;1-3-4-5-16-11(17)9-6-8(13)7-14-10(9)15(2)12(16)18;7-5-1-2-6(4-9)8-3-5/h5-6,8-9,15,25H,3-4,7H2,1-2H3;6-7H,3-5H2,1-2H3;1-4H.

What are the key properties of 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde?

6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde has a molecular weight of 907.45 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;6-bromo-3-butyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione;5-chloropyridine-2-carbaldehyde is sourced from PubChem (CID 160781384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).