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

C19H22F4N2O2 — CID 177193191

IUPAC2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.Cc1nc([C@H]2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C12H16F2N2O.C7H6F2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9;1-10-6-4-2-3-5(8)7(6)9/h9H,3-6H2,1-2H3,(H,15,16,17);2-4H,1H3/t9-;/m0./s1
InChIKeyKNDIOFDXNLUFSU-FVGYRXGTSA-N
MW386.39 g/mol
LogP4.65
Rot. Bonds2

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

2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene (PubChem CID 177193191) has the molecular formula C19H22F4N2O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
PubChem CID177193191
Molecular FormulaC19H22F4N2O2
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.Cc1nc([C@H]2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C12H16F2N2O.C7H6F2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9;1-10-6-4-2-3-5(8)7(6)9/h9H,3-6H2,1-2H3,(H,15,16,17);2-4H,1H3/t9-;/m0./s1
InChIKeyKNDIOFDXNLUFSU-FVGYRXGTSA-N
XLogP4.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
The IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene (CID 177193191) is 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene.
What is the SMILES notation for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
The canonical SMILES for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene is COc1cccc(F)c1F.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;1,2-difluoro-3-methoxybenzene?
The InChIKey is KNDIOFDXNLUFSU-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16F2N2O.C7H6F2O/c1-7-8(2)15-10(16-11(7)17)9-4-3-5-12(13,14)6-9;1-10-6-4-2-3-5(8)7(6)9/h9H,3-6H2,1-2H3,(H,15,16,17);2-4H,1H3/t9-;/m0./s1.
What are the key properties of 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene has a molecular weight of 386.39 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene is sourced from PubChem (CID 177193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).