4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile

C19H13BrF2N4O2 — CID 87998082

IUPAC4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile
SMILESCc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccnc(C#N)n1
InChIInChI=1S/C19H13BrF2N4O2/c1-10-14(7-13-4-5-24-16(8-23)26-13)18(17(20)19(27)25-10)28-9-11-2-3-12(21)6-15(11)22/h2-6H,7,9H2,1H3,(H,25,27)
InChIKeyIEQROMVCHOSRNH-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.56
Rot. Bonds5

About 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile

4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile (PubChem CID 87998082) has the molecular formula C19H13BrF2N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile
PubChem CID87998082
Molecular FormulaC19H13BrF2N4O2
Molecular Weight447.24 g/mol
Exact Mass446.02
IUPAC Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile
SMILESCc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccnc(C#N)n1
InChIInChI=1S/C19H13BrF2N4O2/c1-10-14(7-13-4-5-24-16(8-23)26-13)18(17(20)19(27)25-10)28-9-11-2-3-12(21)6-15(11)22/h2-6H,7,9H2,1H3,(H,25,27)
InChIKeyIEQROMVCHOSRNH-UHFFFAOYSA-N
XLogP3.56
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(2,4-difluorophenyl)methoxy]-5-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-1H-pyridin-2-one
CID 91590309
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-N-hydroxy-N,4-dimethylbenzamide
CID 87997656
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 87998048
2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385070
1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138543
5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
CID 141127812
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
2-[(4-tert-butylphenyl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1H-pyrimidin-6-one
CID 172817814
2-[5-[(2,4-difluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725551
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 21089424
2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
CID 69367236
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile (CID 87998082) is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile is Cc1[nH]c(=O)c(Br)c(OCc2ccc(F)cc2F)c1Cc1ccnc(C#N)n1.
What is the InChIKey of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile?
The InChIKey is IEQROMVCHOSRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N4O2/c1-10-14(7-13-4-5-24-16(8-23)26-13)18(17(20)19(27)25-10)28-9-11-2-3-12(21)6-15(11)22/h2-6H,7,9H2,1H3,(H,25,27).
What are the key properties of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile?
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile has a molecular weight of 447.24 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 87998082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).