2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile

C12H12BrN5S — CID 115266792

IUPAC2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(N(C)c2ccc(Br)s2)n1
InChIInChI=1S/C12H12BrN5S/c1-8-16-10(15-6-5-14)7-11(17-8)18(2)12-4-3-9(13)19-12/h3-4,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyHLKDKGWFGHLOGZ-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.31
Rot. Bonds4

About 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile

2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266792) has the molecular formula C12H12BrN5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
PubChem CID115266792
Molecular FormulaC12H12BrN5S
Molecular Weight338.23 g/mol
Exact Mass337.00
IUPAC Name2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(N(C)c2ccc(Br)s2)n1
InChIInChI=1S/C12H12BrN5S/c1-8-16-10(15-6-5-14)7-11(17-8)18(2)12-4-3-9(13)19-12/h3-4,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyHLKDKGWFGHLOGZ-UHFFFAOYSA-N
XLogP3.31
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266791
2-[cyanomethyl-[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80754593
2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264778
2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266783
2-[[6-(cyclohexylmethylamino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266821
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
6-N-ethyl-4-N-(2-methoxyphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80816866
[2-methyl-6-(N,3,4-trimethylanilino)pyrimidin-4-yl]cyanamide
CID 115266643
6-N-ethyl-4-N,2-dimethyl-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 80817435
3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile
CID 115233901
2-[[2-methyl-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266775

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile (CID 115266792) is 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile is Cc1nc(NCC#N)cc(N(C)c2ccc(Br)s2)n1.
What is the InChIKey of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile?
The InChIKey is HLKDKGWFGHLOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5S/c1-8-16-10(15-6-5-14)7-11(17-8)18(2)12-4-3-9(13)19-12/h3-4,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile?
2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile has a molecular weight of 338.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).