3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C27H28BrN5O3 — CID 67777891

IUPAC3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCOc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)n1
InChIInChI=1S/C27H28BrN5O3/c1-16-14-30-20(19-10-11-29-26(32-19)27(3,4)5)13-21(16)33-17(2)12-22(24(28)25(33)34)36-15-18-8-7-9-23(31-18)35-6/h7-14H,15H2,1-6H3
InChIKeyORVGJXNCTRMZPL-UHFFFAOYSA-N
MW550.46 g/mol
LogP5.35
Rot. Bonds6

About 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one

3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67777891) has the molecular formula C27H28BrN5O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID67777891
Molecular FormulaC27H28BrN5O3
Molecular Weight550.46 g/mol
Exact Mass549.14
IUPAC Name3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCOc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)n1
InChIInChI=1S/C27H28BrN5O3/c1-16-14-30-20(19-10-11-29-26(32-19)27(3,4)5)13-21(16)33-17(2)12-22(24(28)25(33)34)36-15-18-8-7-9-23(31-18)35-6/h7-14H,15H2,1-6H3
InChIKeyORVGJXNCTRMZPL-UHFFFAOYSA-N
XLogP5.35
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 67777891) is 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one is COc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)n1.
What is the InChIKey of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is ORVGJXNCTRMZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O3/c1-16-14-30-20(19-10-11-29-26(32-19)27(3,4)5)13-21(16)33-17(2)12-22(24(28)25(33)34)36-15-18-8-7-9-23(31-18)35-6/h7-14H,15H2,1-6H3.
What are the key properties of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 550.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-4-[(6-methoxy-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67777891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).