3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one

C24H28BrClN4O2 — CID 67960538

IUPAC3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one
SMILESCCCCOc1cc(C)n(-c2cc(-c3nc(C(C)(C)C)ncc3C)ncc2Cl)c(=O)c1Br
InChIInChI=1S/C24H28BrClN4O2/c1-7-8-9-32-19-10-15(3)30(22(31)20(19)25)18-11-17(27-13-16(18)26)21-14(2)12-28-23(29-21)24(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyCZLZXBLLHQEFAZ-UHFFFAOYSA-N
MW519.87 g/mol
LogP6.20
Rot. Bonds6

About 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one

3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 67960538) has the molecular formula C24H28BrClN4O2 and a molecular weight of 519.87 g/mol. Its IUPAC name is 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID67960538
Molecular FormulaC24H28BrClN4O2
Molecular Weight519.87 g/mol
Exact Mass518.11
IUPAC Name3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one
SMILESCCCCOc1cc(C)n(-c2cc(-c3nc(C(C)(C)C)ncc3C)ncc2Cl)c(=O)c1Br
InChIInChI=1S/C24H28BrClN4O2/c1-7-8-9-32-19-10-15(3)30(22(31)20(19)25)18-11-17(27-13-16(18)26)21-14(2)12-28-23(29-21)24(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyCZLZXBLLHQEFAZ-UHFFFAOYSA-N
XLogP6.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one (CID 67960538) is 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one is CCCCOc1cc(C)n(-c2cc(-c3nc(C(C)(C)C)ncc3C)ncc2Cl)c(=O)c1Br.
What is the InChIKey of 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is CZLZXBLLHQEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O2/c1-7-8-9-32-19-10-15(3)30(22(31)20(19)25)18-11-17(27-13-16(18)26)21-14(2)12-28-23(29-21)24(4,5)6/h10-13H,7-9H2,1-6H3.
What are the key properties of 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one?
3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 519.87 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 67960538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).