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

C16H18ClN3O3 — CID 122362972

IUPAC6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3ccc(Cl)cc3)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18ClN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-3-5-11(17)6-4-9/h3-6,10,12-13H,7-8H2,1-2H3,(H,18,21)
InChIKeyKANYHEFQLLDGLI-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.48
Rot. Bonds2

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

6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 122362972) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID122362972
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCN1C(=O)C2CC(Cc3ccc(Cl)cc3)C(=O)NC2N(C)C1=O
InChIInChI=1S/C16H18ClN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-3-5-11(17)6-4-9/h3-6,10,12-13H,7-8H2,1-2H3,(H,18,21)
InChIKeyKANYHEFQLLDGLI-UHFFFAOYSA-N
XLogP1.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(4-chlorophenyl)-N-[5-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
CID 9829594
(3R,4S)-4-(4-chlorophenyl)-N-[4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]butyl]-1-methylpiperidine-3-carboxamide
CID 10507063
(3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide
CID 10531656
(3R,4S)-4-(4-chlorophenyl)-N-[3-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
CID 10626375
(3R,4S)-4-(4-chlorophenyl)-N-[6-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]hexyl]-1-methylpiperidine-3-carboxamide
CID 10793482
(3R,4S)-4-(4-chlorophenyl)-N-[8-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
CID 10841484
(3S,4R)-4-(4-chlorophenyl)-N-[8-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]octyl]-1-methylpiperidine-3-carboxamide
CID 44288630
(3S,4R)-4-(4-chlorophenyl)-N-[3-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]propyl]-1-methylpiperidine-3-carboxamide
CID 44288811
(3S,4R)-4-(4-chlorophenyl)-N-[5-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]pentyl]-1-methylpiperidine-3-carboxamide
CID 44289018
6-[(2-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 122362970
6-[(3-fluorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 122362971
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 24793426

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 122362972) is 6-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione is CN1C(=O)C2CC(Cc3ccc(Cl)cc3)C(=O)NC2N(C)C1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is KANYHEFQLLDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-3-5-11(17)6-4-9/h3-6,10,12-13H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione?
6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 335.79 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1,3-dimethyl-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 122362972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).