4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one

C14H22F2N2O — CID 155313615

IUPAC4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(CC)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H22F2N2O/c1-3-5-6-7-8-10(4-2)14-17-11(13(15)16)9-12(19)18-14/h9-10,13H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySKYHVHNDBFQYSI-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.17
Rot. Bonds8

About 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one

4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one (PubChem CID 155313615) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
PubChem CID155313615
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
SMILESCCCCCCC(CC)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H22F2N2O/c1-3-5-6-7-8-10(4-2)14-17-11(13(15)16)9-12(19)18-14/h9-10,13H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySKYHVHNDBFQYSI-UHFFFAOYSA-N
XLogP4.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one (CID 155313615) is 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one is CCCCCCC(CC)c1nc(C(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one?
The InChIKey is SKYHVHNDBFQYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O/c1-3-5-6-7-8-10(4-2)14-17-11(13(15)16)9-12(19)18-14/h9-10,13H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one?
4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one has a molecular weight of 272.34 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).