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

C17H18F4N2O2 — CID 177192129

IUPAC2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.O=c1ccnc([C@H]2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C10H12F2N2O.C7H6F2O/c11-10(12)4-1-2-7(6-10)9-13-5-3-8(15)14-9;1-10-6-4-2-3-5(8)7(6)9/h3,5,7H,1-2,4,6H2,(H,13,14,15);2-4H,1H3/t7-;/m0./s1
InChIKeyHVDNNYSDFCWQMR-FJXQXJEOSA-N
MW358.34 g/mol
LogP4.04
Rot. Bonds2

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

2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene (PubChem CID 177192129) has the molecular formula C17H18F4N2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
PubChem CID177192129
Molecular FormulaC17H18F4N2O2
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.O=c1ccnc([C@H]2CCCC(F)(F)C2)[nH]1
InChIInChI=1S/C10H12F2N2O.C7H6F2O/c11-10(12)4-1-2-7(6-10)9-13-5-3-8(15)14-9;1-10-6-4-2-3-5(8)7(6)9/h3,5,7H,1-2,4,6H2,(H,13,14,15);2-4H,1H3/t7-;/m0./s1
InChIKeyHVDNNYSDFCWQMR-FJXQXJEOSA-N
XLogP4.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.04
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]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
The IUPAC name of 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene (CID 177192129) is 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene.
What is the SMILES notation for 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
The canonical SMILES for 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene is COc1cccc(F)c1F.O=c1ccnc([C@H]2CCCC(F)(F)C2)[nH]1.
What is the InChIKey of 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
The InChIKey is HVDNNYSDFCWQMR-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12F2N2O.C7H6F2O/c11-10(12)4-1-2-7(6-10)9-13-5-3-8(15)14-9;1-10-6-4-2-3-5(8)7(6)9/h3,5,7H,1-2,4,6H2,(H,13,14,15);2-4H,1H3/t7-;/m0./s1.
What are the key properties of 2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene?
2-[(1S)-3,3-difluorocyclohexyl]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene has a molecular weight of 358.34 g/mol, XLogP of 4.04, 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]-1H-pyrimidin-6-one;1,2-difluoro-3-methoxybenzene is sourced from PubChem (CID 177192129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).