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

C11H10BrN5S — CID 115264820

IUPAC2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESCN(c1cc(NCC#N)ncn1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrN5S/c1-17(11-3-2-8(12)18-11)10-6-9(14-5-4-13)15-7-16-10/h2-3,6-7H,5H2,1H3,(H,14,15,16)
InChIKeyPLTHRIJOFGBQDO-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.00
Rot. Bonds4

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

2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264820) has the molecular formula C11H10BrN5S and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264820
Molecular FormulaC11H10BrN5S
Molecular Weight324.21 g/mol
Exact Mass322.98
IUPAC Name2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESCN(c1cc(NCC#N)ncn1)c1ccc(Br)s1
InChIInChI=1S/C11H10BrN5S/c1-17(11-3-2-8(12)18-11)10-6-9(14-5-4-13)15-7-16-10/h2-3,6-7H,5H2,1H3,(H,14,15,16)
InChIKeyPLTHRIJOFGBQDO-UHFFFAOYSA-N
XLogP3.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile (CID 115264820) is 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile is CN(c1cc(NCC#N)ncn1)c1ccc(Br)s1.
What is the InChIKey of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is PLTHRIJOFGBQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5S/c1-17(11-3-2-8(12)18-11)10-6-9(14-5-4-13)15-7-16-10/h2-3,6-7H,5H2,1H3,(H,14,15,16).
What are the key properties of 2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile?
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 324.21 g/mol, XLogP of 3.00, 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]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).