2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine

C15H18BrN5 — CID 3013248

IUPAC2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N/C(N)=N/CCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H18BrN5/c1-10-9-11(2)20-15(19-10)21-14(17)18-8-7-12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyNMPHABPKMXRDRN-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.83
Rot. Bonds4

About 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine

2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 3013248) has the molecular formula C15H18BrN5 and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID3013248
Molecular FormulaC15H18BrN5
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC Name2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N/C(N)=N/CCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H18BrN5/c1-10-9-11(2)20-15(19-10)21-14(17)18-8-7-12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyNMPHABPKMXRDRN-UHFFFAOYSA-N
XLogP2.83
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 93114
CID 93114
CID 659917
CID 659917
CID 817533
CID 817533
CID 134626
CID 134626
CID 9881905
CID 9881905
CID 72565
CID 72565
CID 5332859
CID 5332859
CID 655149
CID 655149
CID 5722265
CID 5722265
CID 252116
CID 252116
CID 134623
CID 134623
CID 677167
CID 677167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 3013248) is 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine is Cc1cc(C)nc(N/C(N)=N/CCc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is NMPHABPKMXRDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5/c1-10-9-11(2)20-15(19-10)21-14(17)18-8-7-12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 348.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 3013248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).