2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

C18H16ClFN4O — CID 66673105

IUPAC2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H16ClFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)14-4-5-15(19)16(20)10-14/h2-5,8-11H,6-7H2,1H3,(H,21,22,23)
InChIKeySEHUCEGUZVEGBO-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 66673105) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
PubChem CID66673105
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H16ClFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)14-4-5-15(19)16(20)10-14/h2-5,8-11H,6-7H2,1H3,(H,21,22,23)
InChIKeySEHUCEGUZVEGBO-UHFFFAOYSA-N
XLogP3.53
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (CID 66673105) is 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is SEHUCEGUZVEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)14-4-5-15(19)16(20)10-14/h2-5,8-11H,6-7H2,1H3,(H,21,22,23).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 358.80 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 66673105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).