2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one

C12H16F2N2O — CID 177193192

IUPAC2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C12H16F2N2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9/h9H,3-6H2,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyTWJUTHOTKYYQOH-VIFPVBQESA-N
MW242.27 g/mol
LogP2.68
Rot. Bonds1

About 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 177193192) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID177193192
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C12H16F2N2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9/h9H,3-6H2,1-2H3,(H,15,16,17)/t9-/m0/s1
InChIKeyTWJUTHOTKYYQOH-VIFPVBQESA-N
XLogP2.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminocyclohexyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136103259
2-(1-aminocyclohexyl)-4,5-dimethyl-1H-pyrimidin-6-one;hydrochloride
CID 136141180
2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 155313532
2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 155313551
4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
CID 155313556
4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
CID 155313615
ethane;5-fluoro-2,4-dimethyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
CID 176690760
5-methyl-2-piperidin-4-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197469
2-(1-aminocyclopentyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197495
2-(1-aminocyclohexyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197496
5-fluoro-4-methyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidin-6-one
CID 136228746
2-(3-ethylcyclopentyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228747

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 177193192) is 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc([C@H]2CCCC(F)(F)C2)[nH]c(=O)c1C.
What is the InChIKey of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is TWJUTHOTKYYQOH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9/h9H,3-6H2,1-2H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 242.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 177193192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).