2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one

C19H17F3N4O — CID 135453322

IUPAC2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(N(CCCc2ccccc2)C(F)(F)F)[nH]1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)26(12-4-7-14-5-2-1-3-6-14)18-24-16(13-17(27)25-18)15-8-10-23-11-9-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25,27)
InChIKeyAVWCBEDGDUTXMB-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135453322) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135453322
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(N(CCCc2ccccc2)C(F)(F)F)[nH]1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)26(12-4-7-14-5-2-1-3-6-14)18-24-16(13-17(27)25-18)15-8-10-23-11-9-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25,27)
InChIKeyAVWCBEDGDUTXMB-UHFFFAOYSA-N
XLogP3.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135453322) is 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(-c2ccncc2)nc(N(CCCc2ccccc2)C(F)(F)F)[nH]1.
What is the InChIKey of 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is AVWCBEDGDUTXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)26(12-4-7-14-5-2-1-3-6-14)18-24-16(13-17(27)25-18)15-8-10-23-11-9-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25,27).
What are the key properties of 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 374.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135453322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).