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

C21H28N4O5 — CID 29021147

IUPACethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-3-30-20(27)17-16(12-25-10-8-14(9-11-25)19(22)26)23-21(28)24-18(17)13-4-6-15(29-2)7-5-13/h4-7,14,18H,3,8-12H2,1-2H3,(H2,22,26)(H2,23,24,28)/t18-/m0/s1
InChIKeyGGEZKSTVRYVCKK-SFHVURJKSA-N
MW416.48 g/mol
LogP1.06
Rot. Bonds7

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

ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29021147) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29021147
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-3-30-20(27)17-16(12-25-10-8-14(9-11-25)19(22)26)23-21(28)24-18(17)13-4-6-15(29-2)7-5-13/h4-7,14,18H,3,8-12H2,1-2H3,(H2,22,26)(H2,23,24,28)/t18-/m0/s1
InChIKeyGGEZKSTVRYVCKK-SFHVURJKSA-N
XLogP1.06
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
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-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184572
ethyl (4S)-6-[(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181448
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181381
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29021147) is ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GGEZKSTVRYVCKK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-30-20(27)17-16(12-25-10-8-14(9-11-25)19(22)26)23-21(28)24-18(17)13-4-6-15(29-2)7-5-13/h4-7,14,18H,3,8-12H2,1-2H3,(H2,22,26)(H2,23,24,28)/t18-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29021147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).