ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H19ClN2O6 — CID 46648488

IUPACethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2COc3ccc(Cl)cc3C2)NC(=O)NC1
InChIInChI=1S/C18H19ClN2O6/c1-2-25-17(23)13-7-20-18(24)21-14(13)9-27-16(22)11-5-10-6-12(19)3-4-15(10)26-8-11/h3-4,6,11H,2,5,7-9H2,1H3,(H2,20,21,24)
InChIKeyFKKKXUCQWQYISI-UHFFFAOYSA-N
MW394.81 g/mol
LogP1.56
Rot. Bonds5

About ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46648488) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46648488
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Nameethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2COc3ccc(Cl)cc3C2)NC(=O)NC1
InChIInChI=1S/C18H19ClN2O6/c1-2-25-17(23)13-7-20-18(24)21-14(13)9-27-16(22)11-5-10-6-12(19)3-4-15(10)26-8-11/h3-4,6,11H,2,5,7-9H2,1H3,(H2,20,21,24)
InChIKeyFKKKXUCQWQYISI-UHFFFAOYSA-N
XLogP1.56
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8651166
ethyl 2-oxo-6-[[(1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27907634
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46648488) is ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2COc3ccc(Cl)cc3C2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FKKKXUCQWQYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-2-25-17(23)13-7-20-18(24)21-14(13)9-27-16(22)11-5-10-6-12(19)3-4-15(10)26-8-11/h3-4,6,11H,2,5,7-9H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 394.81 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46648488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).