3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one

C27H27BrN4O3S — CID 67960275

IUPAC3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one
SMILESCSc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)(C)O)n4)c3)c(=O)c2Br)c1
InChIInChI=1S/C27H27BrN4O3S/c1-16-17(2)32(25(33)23(28)24(16)35-15-18-7-6-8-20(13-18)36-5)19-9-11-29-22(14-19)21-10-12-30-26(31-21)27(3,4)34/h6-14,34H,15H2,1-5H3
InChIKeyUOYRAXZNCIEYLF-UHFFFAOYSA-N
MW567.51 g/mol
LogP5.60
Rot. Bonds7

About 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one

3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one (PubChem CID 67960275) has the molecular formula C27H27BrN4O3S and a molecular weight of 567.51 g/mol. Its IUPAC name is 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one
PubChem CID67960275
Molecular FormulaC27H27BrN4O3S
Molecular Weight567.51 g/mol
Exact Mass566.10
IUPAC Name3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one
SMILESCSc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)(C)O)n4)c3)c(=O)c2Br)c1
InChIInChI=1S/C27H27BrN4O3S/c1-16-17(2)32(25(33)23(28)24(16)35-15-18-7-6-8-20(13-18)36-5)19-9-11-29-22(14-19)21-10-12-30-26(31-21)27(3,4)34/h6-14,34H,15H2,1-5H3
InChIKeyUOYRAXZNCIEYLF-UHFFFAOYSA-N
XLogP5.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-((2,4-difluorobenzyl)oxy)-2'-(2-(2-hydroxypropan-2-yl)pyrimidin-4-yl)-5',6-dimethyl-2H-[1,4'-bipyridin]-2-one
CID 57325410
4-[(3,5-Difluoro-2-pyridinyl)methoxy]-1-[3-fluoro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-3,6-dimethylpyridin-2-one
CID 165398427
4-[(3,5-Difluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-3,6-dimethylpyridin-2-one
CID 178319092
4-[(2,4-Difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-3,6-dimethylpyridin-2-one
CID 57406184
3-Chloro-4-[(2,4-difluorophenyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methyl-3-pyridinyl]-6-methylpyridin-2-one
CID 57406358
4-[(4-Fluorophenyl)methoxy]-3,6-dimethyl-1-[5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
CID 67775935
3-Bromo-4-[(2,4-difluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one
CID 67776116
4-[(2,4-Difluorophenyl)methoxy]-1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-3-pyridinyl]-3,6-dimethylpyridin-2-one
CID 67776227
3-Bromo-1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-4-pyridinyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 67776288
3-Bromo-4-[(4-fluorophenyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methylpyridin-2-one
CID 67776492
4-[(2,4-Difluorophenyl)methoxy]-3,6-dimethyl-1-[5-methyl-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
CID 67776575
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one?
The IUPAC name of 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one (CID 67960275) is 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one is CSc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)(C)O)n4)c3)c(=O)c2Br)c1.
What is the InChIKey of 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one?
The InChIKey is UOYRAXZNCIEYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3S/c1-16-17(2)32(25(33)23(28)24(16)35-15-18-7-6-8-20(13-18)36-5)19-9-11-29-22(14-19)21-10-12-30-26(31-21)27(3,4)34/h6-14,34H,15H2,1-5H3.
What are the key properties of 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one?
3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one has a molecular weight of 567.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-5,6-dimethyl-4-[(3-methylsulfanylphenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 67960275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).