2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H18BrFN2O3 — CID 170921406

IUPAC2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C(=O)OCC(C)C
InChIInChI=1S/C16H18BrFN2O3/c1-8(2)7-23-15(21)13-9(3)19-16(22)20-14(13)10-4-5-12(18)11(17)6-10/h4-6,8,13-14H,7H2,1-3H3,(H,20,22)
InChIKeyMWYBKYWAQQJFRA-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.63
Rot. Bonds4

About 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921406) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921406
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Name2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C(=O)OCC(C)C
InChIInChI=1S/C16H18BrFN2O3/c1-8(2)7-23-15(21)13-9(3)19-16(22)20-14(13)10-4-5-12(18)11(17)6-10/h4-6,8,13-14H,7H2,1-3H3,(H,20,22)
InChIKeyMWYBKYWAQQJFRA-UHFFFAOYSA-N
XLogP3.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 6-(3-bromo-4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921298
butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123447743
2-methylpropyl 4-methyl-6-naphthalen-1-yl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921284
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91244720
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921404
propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91048291
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921122
tert-butyl 6-(4-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123920874

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921406) is 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MWYBKYWAQQJFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-8(2)7-23-15(21)13-9(3)19-16(22)20-14(13)10-4-5-12(18)11(17)6-10/h4-6,8,13-14H,7H2,1-3H3,(H,20,22).
What are the key properties of 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).