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

C26H31N3O5 — CID 92665340

IUPACethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H31N3O5/c1-4-34-25(30)22-20(16-29-14-13-18(15-29)17-9-6-5-7-10-17)27-26(31)28-23(22)19-11-8-12-21(32-2)24(19)33-3/h5-12,18,23H,4,13-16H2,1-3H3,(H2,27,28,31)/t18-,23+/m0/s1
InChIKeyHTJAAGPOROGCDG-FDDCHVKYSA-N
MW465.55 g/mol
LogP3.36
Rot. Bonds8

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

ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92665340) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92665340
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C26H31N3O5/c1-4-34-25(30)22-20(16-29-14-13-18(15-29)17-9-6-5-7-10-17)27-26(31)28-23(22)19-11-8-12-21(32-2)24(19)33-3/h5-12,18,23H,4,13-16H2,1-3H3,(H2,27,28,31)/t18-,23+/m0/s1
InChIKeyHTJAAGPOROGCDG-FDDCHVKYSA-N
XLogP3.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665319
ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366400
ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491740
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184427
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92665340) is ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HTJAAGPOROGCDG-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-4-34-25(30)22-20(16-29-14-13-18(15-29)17-9-6-5-7-10-17)27-26(31)28-23(22)19-11-8-12-21(32-2)24(19)33-3/h5-12,18,23H,4,13-16H2,1-3H3,(H2,27,28,31)/t18-,23+/m0/s1.
What are the key properties of ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92665340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).