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

C23H32N4O7 — CID 95184391

IUPACethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H32N4O7/c1-5-34-22(29)19-15(12-27-8-6-13(7-9-27)21(24)28)25-23(30)26-20(19)14-10-17(32-3)18(33-4)11-16(14)31-2/h10-11,13,20H,5-9,12H2,1-4H3,(H2,24,28)(H2,25,26,30)/t20-/m0/s1
InChIKeyOUJWPJWDDCAEMN-FQEVSTJZSA-N
MW476.53 g/mol
LogP1.08
Rot. Bonds9

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

ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184391) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184391
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Nameethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H32N4O7/c1-5-34-22(29)19-15(12-27-8-6-13(7-9-27)21(24)28)25-23(30)26-20(19)14-10-17(32-3)18(33-4)11-16(14)31-2/h10-11,13,20H,5-9,12H2,1-4H3,(H2,24,28)(H2,25,26,30)/t20-/m0/s1
InChIKeyOUJWPJWDDCAEMN-FQEVSTJZSA-N
XLogP1.08
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184381
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184399
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
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-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
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 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366400

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184391) is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OUJWPJWDDCAEMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-5-34-22(29)19-15(12-27-8-6-13(7-9-27)21(24)28)25-23(30)26-20(19)14-10-17(32-3)18(33-4)11-16(14)31-2/h10-11,13,20H,5-9,12H2,1-4H3,(H2,24,28)(H2,25,26,30)/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).