2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C19H31F3N2O — CID 155313551

IUPAC2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H31F3N2O/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)18-23-16(19(20,21)22)14-17(25)24-18/h14-15H,3-13H2,1-2H3,(H,23,24,25)
InChIKeyMRAIKOSBBHBCHN-UHFFFAOYSA-N
MW360.46 g/mol
LogP6.20
Rot. Bonds12

About 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 155313551) has the molecular formula C19H31F3N2O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID155313551
Molecular FormulaC19H31F3N2O
Molecular Weight360.46 g/mol
Exact Mass360.24
IUPAC Name2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H31F3N2O/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)18-23-16(19(20,21)22)14-17(25)24-18/h14-15H,3-13H2,1-2H3,(H,23,24,25)
InChIKeyMRAIKOSBBHBCHN-UHFFFAOYSA-N
XLogP6.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.20
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 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 155313551) is 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCCCCC(CCCCCC)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MRAIKOSBBHBCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N2O/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)18-23-16(19(20,21)22)14-17(25)24-18/h14-15H,3-13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 360.46 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155313551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).