6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione

C16H18FN3O3 — CID 122362971

IUPAC6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3cccc(F)c3)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18FN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)6-9-4-3-5-11(17)7-9/h3-5,7,10,12-13H,6,8H2,1-2H3,(H,18,21)
InChIKeyDBAWRROQRGBRAS-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.97
Rot. Bonds2

About 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione

6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 122362971) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID122362971
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3cccc(F)c3)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18FN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)6-9-4-3-5-11(17)7-9/h3-5,7,10,12-13H,6,8H2,1-2H3,(H,18,21)
InChIKeyDBAWRROQRGBRAS-UHFFFAOYSA-N
XLogP0.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 122362971) is 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione is CN1C(=O)C2CC(Cc3cccc(F)c3)C(=O)NC2N(C)C1=O.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is DBAWRROQRGBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)6-9-4-3-5-11(17)7-9/h3-5,7,10,12-13H,6,8H2,1-2H3,(H,18,21).
What are the key properties of 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 319.34 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 122362971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).