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

C22H29N3O5 — CID 4916490

IUPACethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27)
InChIKeyJGJYVIGWLAJVFX-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.56
Rot. Bonds5

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4916490) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4916490
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27)
InChIKeyJGJYVIGWLAJVFX-UHFFFAOYSA-N
XLogP2.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4916490) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JGJYVIGWLAJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4916490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).