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

C16H18FN3O3 — CID 122362970

IUPAC6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3ccccc3F)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18FN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,7-8H2,1-2H3,(H,18,21)
InChIKeyMSYZYEDNWFQANS-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.97
Rot. Bonds2

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

6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 122362970) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID122362970
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3ccccc3F)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18FN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,7-8H2,1-2H3,(H,18,21)
InChIKeyMSYZYEDNWFQANS-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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Related Compounds

1-N,1-N-dimethyl-3-N-[2-(4-methylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 4651575
1-N,1-N-dimethyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 4651693
N-{[1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinyl]methyl}acetamide
CID 24794305
6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 122362971
2-(3-(4-(4-fluorophenyl)-3,6-dihydropyridin-1 (2H)-yl)-3-oxopropyl)quinazolin-4 (3H)-one
CID 162370469
1-(cyclohexylmethyl)-N-[3-(4-fluorophenyl)propyl]-6-oxo-3-piperidinecarboxamide
CID 24793012
1,3-dimethyl-6-(2-phenylethyl)hexahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 654787
N-Ethyl-5-(4-fluoro-3-methylphenyl)-N-(3-methylbenzyl)tetrahydro-1,3(2H)-pyridinedicarboxamide
CID 46067581
5-(4-Fluoro-3-methylphenyl)-N3-(2-phenylethyl)-N1-(propan-2-YL)piperidine-1,3-dicarboxamide
CID 46067645
4-[2-[di(propan-2-yl)amino]ethyl]-1-methyl-4-phenyl-2,4a,5,6,7,8-hexahydro-1H-pyrido[1,2-c]pyrimidin-3-one
CID 13526597
4-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-4-phenyl-2,4a,5,6,7,8-hexahydro-1H-pyrido[1,2-c]pyrimidin-3-one
CID 13526600
6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 122362972

Frequently Asked Questions

What is the IUPAC name of 6-[(2-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-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 122362970) is 6-[(2-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-[(2-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-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione is CN1C(=O)C2CC(Cc3ccccc3F)C(=O)NC2N(C)C1=O.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is MSYZYEDNWFQANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
6-[(2-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-[(2-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 122362970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).