1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C24H27N3O5 — CID 170922116

IUPAC1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H27N3O5/c1-4-27(5-2)18-9-7-17(8-10-18)22-21(15(3)25-24(29)26-22)23(28)30-13-16-6-11-19-20(12-16)32-14-31-19/h6-12,21-22H,4-5,13-14H2,1-3H3,(H,26,29)
InChIKeyONMACWGOQZYCPZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.85
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170922116) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170922116
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H27N3O5/c1-4-27(5-2)18-9-7-17(8-10-18)22-21(15(3)25-24(29)26-22)23(28)30-13-16-6-11-19-20(12-16)32-14-31-19/h6-12,21-22H,4-5,13-14H2,1-3H3,(H,26,29)
InChIKeyONMACWGOQZYCPZ-UHFFFAOYSA-N
XLogP3.85
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921371
2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921122
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
cyclooctyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921400
(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4277298
(3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90883437
1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007250
oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921318

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170922116) is 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCN(CC)c1ccc(C2NC(=O)N=C(C)C2C(=O)OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ONMACWGOQZYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-27(5-2)18-9-7-17(8-10-18)22-21(15(3)25-24(29)26-22)23(28)30-13-16-6-11-19-20(12-16)32-14-31-19/h6-12,21-22H,4-5,13-14H2,1-3H3,(H,26,29).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170922116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).