3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one

C25H22BrFN4O3 — CID 67776492

IUPAC3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)O)n2)c1
InChIInChI=1S/C25H22BrFN4O3/c1-15-12-21(34-14-16-4-6-17(27)7-5-16)22(26)23(32)31(15)18-8-10-28-20(13-18)19-9-11-29-24(30-19)25(2,3)33/h4-13,33H,14H2,1-3H3
InChIKeySDHPEHAPQCZDPJ-UHFFFAOYSA-N
MW525.38 g/mol
LogP4.71
Rot. Bonds6

About 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one

3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 67776492) has the molecular formula C25H22BrFN4O3 and a molecular weight of 525.38 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID67776492
Molecular FormulaC25H22BrFN4O3
Molecular Weight525.38 g/mol
Exact Mass524.09
IUPAC Name3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)O)n2)c1
InChIInChI=1S/C25H22BrFN4O3/c1-15-12-21(34-14-16-4-6-17(27)7-5-16)22(26)23(32)31(15)18-8-10-28-20(13-18)19-9-11-29-24(30-19)25(2,3)33/h4-13,33H,14H2,1-3H3
InChIKeySDHPEHAPQCZDPJ-UHFFFAOYSA-N
XLogP4.71
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one (CID 67776492) is 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)O)n2)c1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is SDHPEHAPQCZDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN4O3/c1-15-12-21(34-14-16-4-6-17(27)7-5-16)22(26)23(32)31(15)18-8-10-28-20(13-18)19-9-11-29-24(30-19)25(2,3)33/h4-13,33H,14H2,1-3H3.
What are the key properties of 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one?
3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 525.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 67776492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).