1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane

C15H12BrF4N3O — CID 54314046

IUPAC1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane
SMILESCc1cc(N2C(=O)C=C(F)N3C=CCN=C32)c(F)cc1Br.FCF
InChIInChI=1S/C14H10BrF2N3O.CH2F2/c1-8-5-11(10(16)6-9(8)15)20-13(21)7-12(17)19-4-2-3-18-14(19)20;2-1-3/h2,4-7H,3H2,1H3;1H2
InChIKeySMXCNPHIEXMGTI-UHFFFAOYSA-N
MW406.18 g/mol
LogP4.12
Rot. Bonds1

About 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane

1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane (PubChem CID 54314046) has the molecular formula C15H12BrF4N3O and a molecular weight of 406.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane
PubChem CID54314046
Molecular FormulaC15H12BrF4N3O
Molecular Weight406.18 g/mol
Exact Mass405.01
IUPAC Name1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane
SMILESCc1cc(N2C(=O)C=C(F)N3C=CCN=C32)c(F)cc1Br.FCF
InChIInChI=1S/C14H10BrF2N3O.CH2F2/c1-8-5-11(10(16)6-9(8)15)20-13(21)7-12(17)19-4-2-3-18-14(19)20;2-1-3/h2,4-7H,3H2,1H3;1H2
InChIKeySMXCNPHIEXMGTI-UHFFFAOYSA-N
XLogP4.12
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane with MolForge

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

Launch Full Analysis

Related Compounds

8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane
CID 54532060
9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one
CID 54299968
9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane
CID 56610169
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
5-(4-bromo-2-fluoro-5-methylphenyl)-5-azaspiro[2.3]hexane
CID 130562717
7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 139408351
1-(4-bromo-2-fluorophenyl)-3-methylpyrrole-2,5-dione
CID 43236226
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoro-2-methylimidazo[1,2-a]pyrimidin-7-one
CID 54192725
6-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 139392492
8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 54573021
4-(4-bromo-2,5-difluorophenyl)thiomorpholine-3,5-dione
CID 107612783

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane?
The IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane (CID 54314046) is 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane is Cc1cc(N2C(=O)C=C(F)N3C=CCN=C32)c(F)cc1Br.FCF.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane?
The InChIKey is SMXCNPHIEXMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3O.CH2F2/c1-8-5-11(10(16)6-9(8)15)20-13(21)7-12(17)19-4-2-3-18-14(19)20;2-1-3/h2,4-7H,3H2,1H3;1H2.
What are the key properties of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane?
1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane has a molecular weight of 406.18 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane is sourced from PubChem (CID 54314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).