ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H37N3O7 — CID 100886276

IUPACethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H37N3O7/c1-6-29-19(16-28-14-10-11-17(15-28)24(30)35-7-2)21(25(31)36-8-3)22(27-26(29)32)18-12-9-13-20(33-4)23(18)34-5/h9,12-13,17,22H,6-8,10-11,14-16H2,1-5H3,(H,27,32)/t17-,22+/m1/s1
InChIKeyLYRKFAIRPPQMQB-VGSWGCGISA-N
MW503.60 g/mol
LogP2.88
Rot. Bonds10

About ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 100886276) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID100886276
Molecular FormulaC26H37N3O7
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC Nameethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H37N3O7/c1-6-29-19(16-28-14-10-11-17(15-28)24(30)35-7-2)21(25(31)36-8-3)22(27-26(29)32)18-12-9-13-20(33-4)23(18)34-5/h9,12-13,17,22H,6-8,10-11,14-16H2,1-5H3,(H,27,32)/t17-,22+/m1/s1
InChIKeyLYRKFAIRPPQMQB-VGSWGCGISA-N
XLogP2.88
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821862
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144897
ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823339
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138928
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625372
ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139025
ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138867
ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422884
ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422741
ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174578
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144161
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 100886276) is ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LYRKFAIRPPQMQB-VGSWGCGISA-N. The full InChI is InChI=1S/C26H37N3O7/c1-6-29-19(16-28-14-10-11-17(15-28)24(30)35-7-2)21(25(31)36-8-3)22(27-26(29)32)18-12-9-13-20(33-4)23(18)34-5/h9,12-13,17,22H,6-8,10-11,14-16H2,1-5H3,(H,27,32)/t17-,22+/m1/s1.
What are the key properties of ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 100886276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).