3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one

C25H21BrClFN4O3 — CID 67777323

IUPAC3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1cc(-c2ccnc(C(C)(C)O)n2)ncc1Cl
InChIInChI=1S/C25H21BrClFN4O3/c1-14-10-21(35-13-15-4-6-16(28)7-5-15)22(26)23(33)32(14)20-11-19(30-12-17(20)27)18-8-9-29-24(31-18)25(2,3)34/h4-12,34H,13H2,1-3H3
InChIKeySXCRYEFMFMRPOD-UHFFFAOYSA-N
MW559.82 g/mol
LogP5.36
Rot. Bonds6

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

3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67777323) has the molecular formula C25H21BrClFN4O3 and a molecular weight of 559.82 g/mol. Its IUPAC name is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67777323
Molecular FormulaC25H21BrClFN4O3
Molecular Weight559.82 g/mol
Exact Mass558.05
IUPAC Name3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1cc(-c2ccnc(C(C)(C)O)n2)ncc1Cl
InChIInChI=1S/C25H21BrClFN4O3/c1-14-10-21(35-13-15-4-6-16(28)7-5-15)22(26)23(33)32(14)20-11-19(30-12-17(20)27)18-8-9-29-24(31-18)25(2,3)34/h4-12,34H,13H2,1-3H3
InChIKeySXCRYEFMFMRPOD-UHFFFAOYSA-N
XLogP5.36
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67777323) is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1cc(-c2ccnc(C(C)(C)O)n2)ncc1Cl.
What is the InChIKey of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is SXCRYEFMFMRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFN4O3/c1-14-10-21(35-13-15-4-6-16(28)7-5-15)22(26)23(33)32(14)20-11-19(30-12-17(20)27)18-8-9-29-24(31-18)25(2,3)34/h4-12,34H,13H2,1-3H3.
What are the key properties of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 559.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67777323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).