ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H28N3O5+ — CID 8833600

IUPACethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC[C@H]2c2cc(OC)ccc2OC)NC(=O)NC1
InChIInChI=1S/C20H27N3O5/c1-4-28-19(24)15-11-21-20(25)22-16(15)12-23-9-5-6-17(23)14-10-13(26-2)7-8-18(14)27-3/h7-8,10,17H,4-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t17-/m0/s1
InChIKeyLNBBKXQAIPJZPK-KRWDZBQOSA-O
MW390.46 g/mol
LogP0.55
Rot. Bonds7

About ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8833600) has the molecular formula C20H28N3O5+ and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8833600
Molecular FormulaC20H28N3O5+
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nameethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC[C@H]2c2cc(OC)ccc2OC)NC(=O)NC1
InChIInChI=1S/C20H27N3O5/c1-4-28-19(24)15-11-21-20(25)22-16(15)12-23-9-5-6-17(23)14-10-13(26-2)7-8-18(14)27-3/h7-8,10,17H,4-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t17-/m0/s1
InChIKeyLNBBKXQAIPJZPK-KRWDZBQOSA-O
XLogP0.55
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8709559
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2860304
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8559267
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457158
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8833600) is ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC[C@H]2c2cc(OC)ccc2OC)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LNBBKXQAIPJZPK-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H27N3O5/c1-4-28-19(24)15-11-21-20(25)22-16(15)12-23-9-5-6-17(23)14-10-13(26-2)7-8-18(14)27-3/h7-8,10,17H,4-6,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t17-/m0/s1.
What are the key properties of ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).