4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

C11H9BrN4OS — CID 115143668

IUPAC4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCCc2cc(Br)cs2)nc(=O)[nH]1
InChIInChI=1S/C11H9BrN4OS/c12-7-3-9(18-6-7)1-2-14-10-4-8(5-13)15-11(17)16-10/h3-4,6H,1-2H2,(H2,14,15,16,17)
InChIKeySEWJSVQQOVJJTF-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143668) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143668
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCCc2cc(Br)cs2)nc(=O)[nH]1
InChIInChI=1S/C11H9BrN4OS/c12-7-3-9(18-6-7)1-2-14-10-4-8(5-13)15-11(17)16-10/h3-4,6H,1-2H2,(H2,14,15,16,17)
InChIKeySEWJSVQQOVJJTF-UHFFFAOYSA-N
XLogP2.12
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile 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 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143668) is 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is N#Cc1cc(NCCc2cc(Br)cs2)nc(=O)[nH]1.
What is the InChIKey of 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is SEWJSVQQOVJJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c12-7-3-9(18-6-7)1-2-14-10-4-8(5-13)15-11(17)16-10/h3-4,6H,1-2H2,(H2,14,15,16,17).
What are the key properties of 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 325.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromothiophen-2-yl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).