3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C16H16BrF2N3O3 — CID 126943799

IUPAC3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(c1ccc(Br)o1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C16H16BrF2N3O3/c17-13-2-1-12(25-13)16(24)21-5-3-10(4-6-21)8-22-9-20-11(15(18)19)7-14(22)23/h1-2,7,9-10,15H,3-6,8H2
InChIKeySJGCILZCXDSCDP-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.09
Rot. Bonds4

About 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943799) has the molecular formula C16H16BrF2N3O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943799
Molecular FormulaC16H16BrF2N3O3
Molecular Weight416.22 g/mol
Exact Mass415.03
IUPAC Name3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(c1ccc(Br)o1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C16H16BrF2N3O3/c17-13-2-1-12(25-13)16(24)21-5-3-10(4-6-21)8-22-9-20-11(15(18)19)7-14(22)23/h1-2,7,9-10,15H,3-6,8H2
InChIKeySJGCILZCXDSCDP-UHFFFAOYSA-N
XLogP3.09
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one 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

5-bromo-N-{2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}furan-2-carboxamide
CID 16799383
5-bromo-N-{2,9-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}furan-2-carboxamide
CID 16799401
5-bromo-N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}furan-2-carboxamide
CID 7217030
2-[1-(5-Bromofuran-2-carbonyl)piperidin-4-yl]acetamide
CID 45828687
2-(5-bromofuran-2-carbonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632579
5-bromo-N-(2-(4-methyl-6-oxopyrimidin-1(6H)-yl)ethyl)furan-2-carboxamide
CID 71795136
1-(5-Bromofuran-2-carbonyl)-4,4-difluoro-3-(methoxymethyl)piperidine
CID 124051264
(5-Bromofuran-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 871411
(5-Bromofuran-2-yl)(3-(trifluoromethyl)piperidin-1-yl)methanone
CID 45795245
5-bromo-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 49692034
(5-Bromofuran-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 49718410
1-(5-bromofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49722694

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943799) is 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=C(c1ccc(Br)o1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is SJGCILZCXDSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3O3/c17-13-2-1-12(25-13)16(24)21-5-3-10(4-6-21)8-22-9-20-11(15(18)19)7-14(22)23/h1-2,7,9-10,15H,3-6,8H2.
What are the key properties of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 416.22 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).