ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H38N4O5 — CID 55825997

IUPACethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)NC(=O)NC1
InChIInChI=1S/C22H38N4O5/c1-7-30-19(27)17-11-23-20(28)24-18(17)14-25-10-8-9-16(12-25)13-26(15(2)3)21(29)31-22(4,5)6/h15-16H,7-14H2,1-6H3,(H2,23,24,28)
InChIKeyOHRDJBWJEGDZJO-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.47
Rot. Bonds7

About ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55825997) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55825997
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nameethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)NC(=O)NC1
InChIInChI=1S/C22H38N4O5/c1-7-30-19(27)17-11-23-20(28)24-18(17)14-25-10-8-9-16(12-25)13-26(15(2)3)21(29)31-22(4,5)6/h15-16H,7-14H2,1-6H3,(H2,23,24,28)
InChIKeyOHRDJBWJEGDZJO-UHFFFAOYSA-N
XLogP2.47
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]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 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55825997) is ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OHRDJBWJEGDZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-7-30-19(27)17-11-23-20(28)24-18(17)14-25-10-8-9-16(12-25)13-26(15(2)3)21(29)31-22(4,5)6/h15-16H,7-14H2,1-6H3,(H2,23,24,28).
What are the key properties of ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55825997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).