[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide

C14H14BrN5 — CID 115266718

IUPAC[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(N(C)Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN5/c1-10-18-13(17-9-16)7-14(19-10)20(2)8-11-4-3-5-12(15)6-11/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyYSTJQBBUEQZDTE-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.08
Rot. Bonds4

About [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide

[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide (PubChem CID 115266718) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
PubChem CID115266718
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(N(C)Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H14BrN5/c1-10-18-13(17-9-16)7-14(19-10)20(2)8-11-4-3-5-12(15)6-11/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyYSTJQBBUEQZDTE-UHFFFAOYSA-N
XLogP3.08
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
[2-methyl-6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]cyanamide
CID 115266637
4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80793975
4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-propylpyrimidine-4,6-diamine
CID 80942015
4-N-[(3-bromophenyl)methyl]-4-N,6-dimethyl-2-N-propylpyrimidine-2,4-diamine
CID 80778161
N-[(3-bromophenyl)methyl]-6-(chloromethyl)-N-methylpyrazin-2-amine
CID 66465956
6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143328
4-N-[(3-bromophenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794547
4-N-benzyl-6-N-(3-methoxyphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872251
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
N-[(3-bromophenyl)methyl]-6-[(cyclopropylamino)methyl]-N-methylpyridin-2-amine
CID 62293133
N-[4-[[6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112872267

Frequently Asked Questions

What is the IUPAC name of [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide?
The IUPAC name of [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide (CID 115266718) is [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide is Cc1nc(NC#N)cc(N(C)Cc2cccc(Br)c2)n1.
What is the InChIKey of [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide?
The InChIKey is YSTJQBBUEQZDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-10-18-13(17-9-16)7-14(19-10)20(2)8-11-4-3-5-12(15)6-11/h3-7H,8H2,1-2H3,(H,17,18,19).
What are the key properties of [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide?
[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide has a molecular weight of 332.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115266718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).