1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine

C16H20BrN5 — CID 119131520

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(C)n1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN5/c1-12-19-9-8-15(21-12)10-20-16(18-2)22(3)11-13-4-6-14(17)7-5-13/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyOHRIOHGLDOCYRO-UHFFFAOYSA-N
MW362.28 g/mol
LogP2.75
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine (PubChem CID 119131520) has the molecular formula C16H20BrN5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
PubChem CID119131520
Molecular FormulaC16H20BrN5
Molecular Weight362.28 g/mol
Exact Mass361.09
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(C)n1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN5/c1-12-19-9-8-15(21-12)10-20-16(18-2)22(3)11-13-4-6-14(17)7-5-13/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyOHRIOHGLDOCYRO-UHFFFAOYSA-N
XLogP2.75
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111293419
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111282883
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
1-benzyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dimethylguanidine
CID 110951956

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine (CID 119131520) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine is C/N=C(/NCc1ccnc(C)n1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine?
The InChIKey is OHRIOHGLDOCYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5/c1-12-19-9-8-15(21-12)10-20-16(18-2)22(3)11-13-4-6-14(17)7-5-13/h4-9H,10-11H2,1-3H3,(H,18,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine has a molecular weight of 362.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine is sourced from PubChem (CID 119131520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).