ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate

C22H23N2O4+ — CID 7471482

IUPACethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate
SMILESCCOC(=O)N1C[NH+](Cc2ccccc2)Cc2c1oc1ccc(C)cc1c2=O
InChIInChI=1S/C22H22N2O4/c1-3-27-22(26)24-14-23(12-16-7-5-4-6-8-16)13-18-20(25)17-11-15(2)9-10-19(17)28-21(18)24/h4-11H,3,12-14H2,1-2H3/p+1
InChIKeyCVWZRLIOKXQOFX-UHFFFAOYSA-O
MW379.44 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate

ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate (PubChem CID 7471482) has the molecular formula C22H23N2O4+ and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate
PubChem CID7471482
Molecular FormulaC22H23N2O4+
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate
SMILESCCOC(=O)N1C[NH+](Cc2ccccc2)Cc2c1oc1ccc(C)cc1c2=O
InChIInChI=1S/C22H22N2O4/c1-3-27-22(26)24-14-23(12-16-7-5-4-6-8-16)13-18-20(25)17-11-15(2)9-10-19(17)28-21(18)24/h4-11H,3,12-14H2,1-2H3/p+1
InChIKeyCVWZRLIOKXQOFX-UHFFFAOYSA-O
XLogP2.62
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-{[4-(2-Methoxyphenyl)piperidin-1-yl]methyl}-3-methylbenzamide
CID 16094698
3-[(4-benzyl-1-piperazinyl)methyl]-6-methyl-4H-chromen-4-one
CID 783101
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-4-oxochromene-3-carboxamide
CID 162655555
Urea, N-(4-oxo-4H-1-benzopyran-2-yl)-N'-(phenylmethyl)-
CID 208735
ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71574504
N-(1-benzylpiperidin-4-yl)-6-methyl-4-oxochromene-3-carboxamide
CID 162672332
ethyl 6-methyl-4-(6-methyl-4-oxo-chromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11473328
ethyl 2-oxo-4-(4-oxo-6-phenyl-chromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54580901
ethyl 4-(6-methyl-4-oxo-chromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54582887
2-methoxyethyl 6-methyl-2-oxo-4-(4-oxo-6-phenyl-chromen-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54582888
ethyl 6-methyl-2-oxo-4-(4-oxo-6-phenyl-chromen-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54583890
ethyl 4-(6-methyl-4-oxo-chromen-3-yl)-6-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54584840

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate (CID 7471482) is ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate is CCOC(=O)N1C[NH+](Cc2ccccc2)Cc2c1oc1ccc(C)cc1c2=O.
What is the InChIKey of ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate?
The InChIKey is CVWZRLIOKXQOFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O4/c1-3-27-22(26)24-14-23(12-16-7-5-4-6-8-16)13-18-20(25)17-11-15(2)9-10-19(17)28-21(18)24/h4-11H,3,12-14H2,1-2H3/p+1.
What are the key properties of ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate?
ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-7-methyl-5-oxo-3,4-dihydro-2H-chromeno[2,3-d]pyrimidin-3-ium-1-carboxylate is sourced from PubChem (CID 7471482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).