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

C22H22ClN3O5 — CID 2978407

IUPACethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN3O5/c1-2-29-21(27)19-16(11-24-10-14-5-3-4-6-15(14)23)25-22(28)26-20(19)13-7-8-17-18(9-13)31-12-30-17/h3-9,20,24H,2,10-12H2,1H3,(H2,25,26,28)
InChIKeyGGXCXLFUDAFLPL-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.03
Rot. Bonds7

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2978407) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2978407
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN3O5/c1-2-29-21(27)19-16(11-24-10-14-5-3-4-6-15(14)23)25-22(28)26-20(19)13-7-8-17-18(9-13)31-12-30-17/h3-9,20,24H,2,10-12H2,1H3,(H2,25,26,28)
InChIKeyGGXCXLFUDAFLPL-UHFFFAOYSA-N
XLogP3.03
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2978407) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GGXCXLFUDAFLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-2-29-21(27)19-16(11-24-10-14-5-3-4-6-15(14)23)25-22(28)26-20(19)13-7-8-17-18(9-13)31-12-30-17/h3-9,20,24H,2,10-12H2,1H3,(H2,25,26,28).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 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-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2978407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).