2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C28H40FN3O2 — CID 137247554

IUPAC2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C28H40FN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(33)32-18-17-25-24(21-32)28(34)31-26(30-25)20-22-14-13-15-23(29)19-22/h13-15,19H,2-12,16-18,20-21H2,1H3,(H,30,31,34)
InChIKeyWJPLRQHUAAUCDI-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.09
Rot. Bonds14

About 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137247554) has the molecular formula C28H40FN3O2 and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137247554
Molecular FormulaC28H40FN3O2
Molecular Weight469.65 g/mol
Exact Mass469.31
IUPAC Name2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C28H40FN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(33)32-18-17-25-24(21-32)28(34)31-26(30-25)20-22-14-13-15-23(29)19-22/h13-15,19H,2-12,16-18,20-21H2,1H3,(H,30,31,34)
InChIKeyWJPLRQHUAAUCDI-UHFFFAOYSA-N
XLogP6.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135960846
2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
CID 9884838
9-methyl-4-oxo-N-(2-phenylethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16033060
6-Methyl-5-phenyl-2-((E)-styryl)-3H-pyrimidin-4-one
CID 135517050
6-methyl-2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135960847
6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15988857
9-fluoro-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838103
6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211
2-Ethyl-6-methyl-5-phenylpyrimidin-4(3H)-one
CID 135415475
N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 22427255
6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-N-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15999036
N-[2-(4-fluorophenyl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16614704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137247554) is 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCCCCCCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WJPLRQHUAAUCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(33)32-18-17-25-24(21-32)28(34)31-26(30-25)20-22-14-13-15-23(29)19-22/h13-15,19H,2-12,16-18,20-21H2,1H3,(H,30,31,34).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 469.65 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137247554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).