3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C27H25BrF2N4O2 — CID 67776288

IUPAC3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(C(C)(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)ccn1
InChIInChI=1S/C27H25BrF2N4O2/c1-15-13-32-26(27(3,4)5)33-24(15)21-12-19(8-9-31-21)34-16(2)10-22(23(28)25(34)35)36-14-17-6-7-18(29)11-20(17)30/h6-13H,14H2,1-5H3
InChIKeyMHHDTGFCLLPXJU-UHFFFAOYSA-N
MW555.42 g/mol
LogP6.22
Rot. Bonds5

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

3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67776288) has the molecular formula C27H25BrF2N4O2 and a molecular weight of 555.42 g/mol. Its IUPAC name is 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67776288
Molecular FormulaC27H25BrF2N4O2
Molecular Weight555.42 g/mol
Exact Mass554.11
IUPAC Name3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(C(C)(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)ccn1
InChIInChI=1S/C27H25BrF2N4O2/c1-15-13-32-26(27(3,4)5)33-24(15)21-12-19(8-9-31-21)34-16(2)10-22(23(28)25(34)35)36-14-17-6-7-18(29)11-20(17)30/h6-13H,14H2,1-5H3
InChIKeyMHHDTGFCLLPXJU-UHFFFAOYSA-N
XLogP6.22
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67776288) is 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(C(C)(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)ccn1.
What is the InChIKey of 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is MHHDTGFCLLPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF2N4O2/c1-15-13-32-26(27(3,4)5)33-24(15)21-12-19(8-9-31-21)34-16(2)10-22(23(28)25(34)35)36-14-17-6-7-18(29)11-20(17)30/h6-13H,14H2,1-5H3.
What are the key properties of 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 555.42 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67776288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).