4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile

C18H12BrF2N5O2 — CID 21089426

IUPAC4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccnc(C#N)n1
InChIInChI=1S/C18H12BrF2N5O2/c1-10-24-17(28-9-11-2-3-12(20)6-14(11)21)16(19)18(27)26(10)8-13-4-5-23-15(7-22)25-13/h2-6H,8-9H2,1H3
InChIKeyXTIFXMUHKOYYHR-UHFFFAOYSA-N
MW448.23 g/mol
LogP2.88
Rot. Bonds5

About 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile

4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile (PubChem CID 21089426) has the molecular formula C18H12BrF2N5O2 and a molecular weight of 448.23 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile
PubChem CID21089426
Molecular FormulaC18H12BrF2N5O2
Molecular Weight448.23 g/mol
Exact Mass447.01
IUPAC Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccnc(C#N)n1
InChIInChI=1S/C18H12BrF2N5O2/c1-10-24-17(28-9-11-2-3-12(20)6-14(11)21)16(19)18(27)26(10)8-13-4-5-23-15(7-22)25-13/h2-6H,8-9H2,1H3
InChIKeyXTIFXMUHKOYYHR-UHFFFAOYSA-N
XLogP2.88
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile (CID 21089426) is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccnc(C#N)n1.
What is the InChIKey of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile?
The InChIKey is XTIFXMUHKOYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N5O2/c1-10-24-17(28-9-11-2-3-12(20)6-14(11)21)16(19)18(27)26(10)8-13-4-5-23-15(7-22)25-13/h2-6H,8-9H2,1H3.
What are the key properties of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile?
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile has a molecular weight of 448.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 21089426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).