1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20N2O7 — CID 2855425

IUPAC1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C21H20N2O7/c1-11-18(20(25)28-9-12-3-6-15-17(7-12)30-10-29-15)19(23-21(26)22-11)13-4-5-14(24)16(8-13)27-2/h3-8,19,24H,9-10H2,1-2H3,(H2,22,23,26)
InChIKeyIBCSITVKRADQAN-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.50
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855425) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855425
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C21H20N2O7/c1-11-18(20(25)28-9-12-3-6-15-17(7-12)30-10-29-15)19(23-21(26)22-11)13-4-5-14(24)16(8-13)27-2/h3-8,19,24H,9-10H2,1-2H3,(H2,22,23,26)
InChIKeyIBCSITVKRADQAN-UHFFFAOYSA-N
XLogP2.50
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
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 (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
(4-methylphenyl)methyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854571
2-propan-2-yloxyethyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102845
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093332
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816
(4-methoxyphenyl)methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7472845
2,2,3,3,3-pentafluoropropyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099451
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089319
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855425) is 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IBCSITVKRADQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-11-18(20(25)28-9-12-3-6-15-17(7-12)30-10-29-15)19(23-21(26)22-11)13-4-5-14(24)16(8-13)27-2/h3-8,19,24H,9-10H2,1-2H3,(H2,22,23,26).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).