5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one

C12H16BrF2N3O — CID 177234056

IUPAC5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
SMILESCc1nc(NC2CCC(F)(F)CC2)c(Br)c(=O)n1C
InChIInChI=1S/C12H16BrF2N3O/c1-7-16-10(9(13)11(19)18(7)2)17-8-3-5-12(14,15)6-4-8/h8,17H,3-6H2,1-2H3
InChIKeySYCWXYUTKFTBLM-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.84
Rot. Bonds2

About 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one

5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one (PubChem CID 177234056) has the molecular formula C12H16BrF2N3O and a molecular weight of 336.18 g/mol. Its IUPAC name is 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
PubChem CID177234056
Molecular FormulaC12H16BrF2N3O
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
SMILESCc1nc(NC2CCC(F)(F)CC2)c(Br)c(=O)n1C
InChIInChI=1S/C12H16BrF2N3O/c1-7-16-10(9(13)11(19)18(7)2)17-8-3-5-12(14,15)6-4-8/h8,17H,3-6H2,1-2H3
InChIKeySYCWXYUTKFTBLM-UHFFFAOYSA-N
XLogP2.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177233933
5-Amino-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177234014
5-Bromo-3-[3-(cyclohexylamino)propyl]-2-methylpyrimidin-4-one
CID 66307787
5-Bromo-3-[2-(cyclohexylamino)ethyl]-2-methylpyrimidin-4-one
CID 66309472
5-bromo-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
CID 136956210
5-bromo-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970670
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978631
4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978639

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one (CID 177234056) is 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one is Cc1nc(NC2CCC(F)(F)CC2)c(Br)c(=O)n1C.
What is the InChIKey of 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one?
The InChIKey is SYCWXYUTKFTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N3O/c1-7-16-10(9(13)11(19)18(7)2)17-8-3-5-12(14,15)6-4-8/h8,17H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one?
5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one has a molecular weight of 336.18 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one is sourced from PubChem (CID 177234056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).