2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile

C17H14N4OS — CID 18516895

IUPAC2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1
InChIInChI=1S/C17H14N4OS/c18-10-13-11-19-17(21-16(13)15-2-1-9-23-15)20-14-5-3-12(4-6-14)7-8-22/h1-6,9,11,22H,7-8H2,(H,19,20,21)
InChIKeyZYNZKCMQRVHDGV-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile

2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 18516895) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID18516895
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1
InChIInChI=1S/C17H14N4OS/c18-10-13-11-19-17(21-16(13)15-2-1-9-23-15)20-14-5-3-12(4-6-14)7-8-22/h1-6,9,11,22H,7-8H2,(H,19,20,21)
InChIKeyZYNZKCMQRVHDGV-UHFFFAOYSA-N
XLogP3.36
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile (CID 18516895) is 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile is N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is ZYNZKCMQRVHDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c18-10-13-11-19-17(21-16(13)15-2-1-9-23-15)20-14-5-3-12(4-6-14)7-8-22/h1-6,9,11,22H,7-8H2,(H,19,20,21).
What are the key properties of 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile?
2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)anilino]-4-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18516895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).