ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H33ClN4O5 — CID 95181449

IUPACethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O5/c1-5-33-21(30)19-18(27-22(31)28-20(19)16-8-6-7-9-17(16)25)14-29-12-10-15(11-13-29)26-23(32)34-24(2,3)4/h6-9,15,20H,5,10-14H2,1-4H3,(H,26,32)(H2,27,28,31)/t20-/m1/s1
InChIKeyZJXDWCFBSQWCIL-HXUWFJFHSA-N
MW493.00 g/mol
LogP3.50
Rot. Bonds6

About ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181449) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181449
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Nameethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O5/c1-5-33-21(30)19-18(27-22(31)28-20(19)16-8-6-7-9-17(16)25)14-29-12-10-15(11-13-29)26-23(32)34-24(2,3)4/h6-9,15,20H,5,10-14H2,1-4H3,(H,26,32)(H2,27,28,31)/t20-/m1/s1
InChIKeyZJXDWCFBSQWCIL-HXUWFJFHSA-N
XLogP3.50
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181449) is ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZJXDWCFBSQWCIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-5-33-21(30)19-18(27-22(31)28-20(19)16-8-6-7-9-17(16)25)14-29-12-10-15(11-13-29)26-23(32)34-24(2,3)4/h6-9,15,20H,5,10-14H2,1-4H3,(H,26,32)(H2,27,28,31)/t20-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).