methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate

C15H14BrN3O3 — CID 178112022

IUPACmethyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C3CC3)ncc(Br)c2=O)nc1
InChIInChI=1S/C15H14BrN3O3/c1-22-15(21)10-4-5-11(17-6-10)8-19-13(9-2-3-9)18-7-12(16)14(19)20/h4-7,9H,2-3,8H2,1H3
InChIKeyOISPNLWNMQAHAH-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.11
Rot. Bonds4

About methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate

methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 178112022) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID178112022
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Namemethyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C3CC3)ncc(Br)c2=O)nc1
InChIInChI=1S/C15H14BrN3O3/c1-22-15(21)10-4-5-11(17-6-10)8-19-13(9-2-3-9)18-7-12(16)14(19)20/h4-7,9H,2-3,8H2,1H3
InChIKeyOISPNLWNMQAHAH-UHFFFAOYSA-N
XLogP2.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate (CID 178112022) is methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2c(C3CC3)ncc(Br)c2=O)nc1.
What is the InChIKey of methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is OISPNLWNMQAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c1-22-15(21)10-4-5-11(17-6-10)8-19-13(9-2-3-9)18-7-12(16)14(19)20/h4-7,9H,2-3,8H2,1H3.
What are the key properties of methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate?
methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 364.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 178112022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).