propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H19BrN2O5 — CID 91048291

IUPACpropan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)C)cc(Br)c1O
InChIInChI=1S/C16H19BrN2O5/c1-7(2)24-15(21)12-8(3)18-16(22)19-13(12)9-5-10(17)14(20)11(6-9)23-4/h5-7,12-13,20H,1-4H3,(H,19,22)
InChIKeyLMOUGHIKZCARAO-UHFFFAOYSA-N
MW399.24 g/mol
LogP2.96
Rot. Bonds4

About propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91048291) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91048291
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Namepropan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)C)cc(Br)c1O
InChIInChI=1S/C16H19BrN2O5/c1-7(2)24-15(21)12-8(3)18-16(22)19-13(12)9-5-10(17)14(20)11(6-9)23-4/h5-7,12-13,20H,1-4H3,(H,19,22)
InChIKeyLMOUGHIKZCARAO-UHFFFAOYSA-N
XLogP2.96
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921404
6-(4-hydroxy-3-methoxy-5-methylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91050887
2-methylpropyl 6-(3-bromo-4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921298
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281
(4-methylphenyl)methyl 6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91896602
propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960159
prop-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921131
butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123447743
propan-2-yl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 993794
[(2S)-butan-2-yl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1250531
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921406

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91048291) is propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)C)cc(Br)c1O.
What is the InChIKey of propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LMOUGHIKZCARAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-7(2)24-15(21)12-8(3)18-16(22)19-13(12)9-5-10(17)14(20)11(6-9)23-4/h5-7,12-13,20H,1-4H3,(H,19,22).
What are the key properties of propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91048291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).