2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile

C12H12BrN5S — CID 115266198

IUPAC2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1cc(N(C)c2cc(Br)cs2)ncn1
InChIInChI=1S/C12H12BrN5S/c1-17(4-3-14)10-6-11(16-8-15-10)18(2)12-5-9(13)7-19-12/h5-8H,4H2,1-2H3
InChIKeyGABHYQAOZXYFTF-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.03
Rot. Bonds4

About 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile

2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile (PubChem CID 115266198) has the molecular formula C12H12BrN5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile
PubChem CID115266198
Molecular FormulaC12H12BrN5S
Molecular Weight338.23 g/mol
Exact Mass337.00
IUPAC Name2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1cc(N(C)c2cc(Br)cs2)ncn1
InChIInChI=1S/C12H12BrN5S/c1-17(4-3-14)10-6-11(16-8-15-10)18(2)12-5-9(13)7-19-12/h5-8H,4H2,1-2H3
InChIKeyGABHYQAOZXYFTF-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266204
2-[[6-[cyclopentyl(methyl)amino]pyrimidin-4-yl]-methylamino]acetonitrile
CID 115266206
2-[methyl-[6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266208
2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266213
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266173
2-[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266242
2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile
CID 116973883
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
3-[(6-ethylpyrimidin-4-yl)-methylamino]propanenitrile
CID 61234578
[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266056

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile (CID 115266198) is 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile is CN(CC#N)c1cc(N(C)c2cc(Br)cs2)ncn1.
What is the InChIKey of 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile?
The InChIKey is GABHYQAOZXYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5S/c1-17(4-3-14)10-6-11(16-8-15-10)18(2)12-5-9(13)7-19-12/h5-8H,4H2,1-2H3.
What are the key properties of 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile?
2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile has a molecular weight of 338.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]-methylamino]acetonitrile is sourced from PubChem (CID 115266198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).