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

C18H17BrN4O — CID 10200069

IUPAC2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H17BrN4O/c1-13-11-17(20-9-8-14-3-2-10-23(24)12-14)22-18(21-13)15-4-6-16(19)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)
InChIKeyANESWNKKPIMPNA-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.50
Rot. Bonds5

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

2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 10200069) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
PubChem CID10200069
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H17BrN4O/c1-13-11-17(20-9-8-14-3-2-10-23(24)12-14)22-18(21-13)15-4-6-16(19)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)
InChIKeyANESWNKKPIMPNA-UHFFFAOYSA-N
XLogP3.50
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.50
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'}

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Related Compounds

2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
CID 66553904
2-(4-chloro-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
CID 10133059
6-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine
CID 50957101
3-[2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]phenol
CID 133305899
[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazine
CID 62250495
2-(4-tert-butylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 63485987
2-(4-bromo-3-fluorophenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 81442424
N-benzyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 117079007
N-decyl-6-methyl-2-(4-phenylphenyl)pyrimidin-4-amine
CID 59340782
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
6-methyl-2-(4-propan-2-yloxyphenyl)-N-propylpyrimidin-4-amine
CID 63485807
2-(4-bromo-2-methylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 103083738

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (CID 10200069) is 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is ANESWNKKPIMPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-13-11-17(20-9-8-14-3-2-10-23(24)12-14)22-18(21-13)15-4-6-16(19)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 385.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 10200069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).