methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H21N3O6 — CID 42660134

IUPACmethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O6/c1-12-18(21(27)29-3)19(24-22(28)25(12)2)13-5-4-6-15(9-13)23-20(26)14-7-8-16-17(10-14)31-11-30-16/h4-10,19H,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFWOIJYGFXHKGFX-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.81
Rot. Bonds4

About methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42660134) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42660134
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O6/c1-12-18(21(27)29-3)19(24-22(28)25(12)2)13-5-4-6-15(9-13)23-20(26)14-7-8-16-17(10-14)31-11-30-16/h4-10,19H,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFWOIJYGFXHKGFX-UHFFFAOYSA-N
XLogP2.81
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4015828
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
propan-2-yl (6S)-6-[3-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93097971
ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661212
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661339
methyl (6R)-3-butyl-6-[3-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098698
methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098677
2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753522
methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42660128
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42660134) is methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FWOIJYGFXHKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-12-18(21(27)29-3)19(24-22(28)25(12)2)13-5-4-6-15(9-13)23-20(26)14-7-8-16-17(10-14)31-11-30-16/h4-10,19H,11H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42660134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).