(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C21H20N2O6 — CID 4277298

IUPAC(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O6/c1-12-18(20(24)27-10-13-3-6-15(26-2)7-4-13)19(23-21(25)22-12)14-5-8-16-17(9-14)29-11-28-16/h3-9,18-19H,1,10-11H2,2H3,(H2,22,23,25)
InChIKeyKBOVPJJFTABDNX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.65
Rot. Bonds5

About (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 4277298) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID4277298
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O6/c1-12-18(20(24)27-10-13-3-6-15(26-2)7-4-13)19(23-21(25)22-12)14-5-8-16-17(9-14)29-11-28-16/h3-9,18-19H,1,10-11H2,2H3,(H2,22,23,25)
InChIKeyKBOVPJJFTABDNX-UHFFFAOYSA-N
XLogP2.65
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
(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 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189
1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007250
1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855425

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 4277298) is (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is KBOVPJJFTABDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-18(20(24)27-10-13-3-6-15(26-2)7-4-13)19(23-21(25)22-12)14-5-8-16-17(9-14)29-11-28-16/h3-9,18-19H,1,10-11H2,2H3,(H2,22,23,25).
What are the key properties of (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
(4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4277298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).