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

C15H17BrN2O5 — CID 2907490

IUPACmethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C15H17BrN2O5/c1-7-11(14(19)23-4)12(18-15(20)17-7)8-5-9(16)13(22-3)10(6-8)21-2/h5-6,12H,1-4H3,(H2,17,18,20)
InChIKeyFCLMSGZUECLHAK-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.27
Rot. Bonds4

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

methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2907490) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2907490
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C15H17BrN2O5/c1-7-11(14(19)23-4)12(18-15(20)17-7)8-5-9(16)13(22-3)10(6-8)21-2/h5-6,12H,1-4H3,(H2,17,18,20)
InChIKeyFCLMSGZUECLHAK-UHFFFAOYSA-N
XLogP2.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2907490) is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FCLMSGZUECLHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-7-11(14(19)23-4)12(18-15(20)17-7)8-5-9(16)13(22-3)10(6-8)21-2/h5-6,12H,1-4H3,(H2,17,18,20).
What are the key properties of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2907490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).