(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate

C22H27N3O4 — CID 24577053

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
SMILESCn1c(COC(=O)c2ccccc2NCCC2=CCCCC2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H27N3O4/c1-24-17(14-20(26)25(2)22(24)28)15-29-21(27)18-10-6-7-11-19(18)23-13-12-16-8-4-3-5-9-16/h6-8,10-11,14,23H,3-5,9,12-13,15H2,1-2H3
InChIKeyVLWYKNVLDPGZHT-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.74
Rot. Bonds7

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate (PubChem CID 24577053) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
PubChem CID24577053
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
SMILESCn1c(COC(=O)c2ccccc2NCCC2=CCCCC2)cc(=O)n(C)c1=O
InChIInChI=1S/C22H27N3O4/c1-24-17(14-20(26)25(2)22(24)28)15-29-21(27)18-10-6-7-11-19(18)23-13-12-16-8-4-3-5-9-16/h6-8,10-11,14,23H,3-5,9,12-13,15H2,1-2H3
InChIKeyVLWYKNVLDPGZHT-UHFFFAOYSA-N
XLogP2.74
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 46687610
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109014793
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 16505168
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
CID 46675238
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonylaniline
CID 61146886
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
2-[2-(cyclohexen-1-yl)ethylamino]benzenesulfonamide
CID 61147190
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
CID 63563667
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 100620771

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate (CID 24577053) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate is Cn1c(COC(=O)c2ccccc2NCCC2=CCCCC2)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate?
The InChIKey is VLWYKNVLDPGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24-17(14-20(26)25(2)22(24)28)15-29-21(27)18-10-6-7-11-19(18)23-13-12-16-8-4-3-5-9-16/h6-8,10-11,14,23H,3-5,9,12-13,15H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate is sourced from PubChem (CID 24577053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).