2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

C18H15BrF2N4O — CID 46869045

IUPAC2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C18H15BrF2N4O/c1-11-7-17(22-5-4-12-3-2-6-25(26)10-12)24-18(23-11)13-8-16(21)14(19)9-15(13)20/h2-3,6-10H,4-5H2,1H3,(H,22,23,24)
InChIKeyCCHGKGFZEORIJY-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.78
Rot. Bonds5

About 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 46869045) has the molecular formula C18H15BrF2N4O and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
PubChem CID46869045
Molecular FormulaC18H15BrF2N4O
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C18H15BrF2N4O/c1-11-7-17(22-5-4-12-3-2-6-25(26)10-12)24-18(23-11)13-8-16(21)14(19)9-15(13)20/h2-3,6-10H,4-5H2,1H3,(H,22,23,24)
InChIKeyCCHGKGFZEORIJY-UHFFFAOYSA-N
XLogP3.78
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (CID 46869045) is 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2cc(F)c(Br)cc2F)n1.
What is the InChIKey of 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is CCHGKGFZEORIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O/c1-11-7-17(22-5-4-12-3-2-6-25(26)10-12)24-18(23-11)13-8-16(21)14(19)9-15(13)20/h2-3,6-10H,4-5H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 421.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 46869045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).