3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

C26H23BrF2N4O3 — CID 67776632

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C26H23BrF2N4O3/c1-14-12-31-20(19-7-8-30-25(32-19)26(3,4)35)11-21(14)33-15(2)9-22(23(27)24(33)34)36-13-16-5-6-17(28)10-18(16)29/h5-12,35H,13H2,1-4H3
InChIKeyZSTWTODWRZFUJE-UHFFFAOYSA-N
MW557.40 g/mol
LogP5.15
Rot. Bonds6

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 67776632) has the molecular formula C26H23BrF2N4O3 and a molecular weight of 557.40 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID67776632
Molecular FormulaC26H23BrF2N4O3
Molecular Weight557.40 g/mol
Exact Mass556.09
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C26H23BrF2N4O3/c1-14-12-31-20(19-7-8-30-25(32-19)26(3,4)35)11-21(14)33-15(2)9-22(23(27)24(33)34)36-13-16-5-6-17(28)10-18(16)29/h5-12,35H,13H2,1-4H3
InChIKeyZSTWTODWRZFUJE-UHFFFAOYSA-N
XLogP5.15
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 67776632) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is ZSTWTODWRZFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF2N4O3/c1-14-12-31-20(19-7-8-30-25(32-19)26(3,4)35)11-21(14)33-15(2)9-22(23(27)24(33)34)36-13-16-5-6-17(28)10-18(16)29/h5-12,35H,13H2,1-4H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 557.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 67776632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).