4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile

C19H14N4O2S — CID 38838066

IUPAC4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc1N
InChIInChI=1S/C19H14N4O2S/c20-10-14-11-22-19(23-18(14)21)26-12-17(24)13-6-8-16(9-7-13)25-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,21,22,23)
InChIKeyKWDAVNUZBDPCAD-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.70
Rot. Bonds6

About 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 38838066) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID38838066
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc1N
InChIInChI=1S/C19H14N4O2S/c20-10-14-11-22-19(23-18(14)21)26-12-17(24)13-6-8-16(9-7-13)25-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,21,22,23)
InChIKeyKWDAVNUZBDPCAD-UHFFFAOYSA-N
XLogP3.70
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile (CID 38838066) is 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc1N.
What is the InChIKey of 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is KWDAVNUZBDPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c20-10-14-11-22-19(23-18(14)21)26-12-17(24)13-6-8-16(9-7-13)25-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,21,22,23).
What are the key properties of 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 38838066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).