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

C23H31N3O6 — CID 95184415

IUPACethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C23H31N3O6/c1-4-31-21(27)15-10-12-26(13-11-15)14-17-19(22(28)32-5-2)20(25-23(29)24-17)16-8-6-7-9-18(16)30-3/h6-9,15,20H,4-5,10-14H2,1-3H3,(H2,24,25,29)/t20-/m1/s1
InChIKeyAKDRMDAMULOTAC-HXUWFJFHSA-N
MW445.52 g/mol
LogP2.14
Rot. Bonds8

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

ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184415) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184415
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C23H31N3O6/c1-4-31-21(27)15-10-12-26(13-11-15)14-17-19(22(28)32-5-2)20(25-23(29)24-17)16-8-6-7-9-18(16)30-3/h6-9,15,20H,4-5,10-14H2,1-3H3,(H2,24,25,29)/t20-/m1/s1
InChIKeyAKDRMDAMULOTAC-HXUWFJFHSA-N
XLogP2.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
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-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184427
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184459
ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184469
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184415) is ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AKDRMDAMULOTAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-4-31-21(27)15-10-12-26(13-11-15)14-17-19(22(28)32-5-2)20(25-23(29)24-17)16-8-6-7-9-18(16)30-3/h6-9,15,20H,4-5,10-14H2,1-3H3,(H2,24,25,29)/t20-/m1/s1.
What are the key properties of ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).