4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile

C13H11ClN4S — CID 40662804

IUPAC4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl
InChIInChI=1S/C13H11ClN4S/c1-8(10-4-2-3-5-11(10)14)19-13-17-7-9(6-15)12(16)18-13/h2-5,7-8H,1H3,(H2,16,17,18)/t8-/m1/s1
InChIKeySPHWTEVDESBSOE-MRVPVSSYSA-N
MW290.78 g/mol
LogP3.44
Rot. Bonds3

About 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 40662804) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID40662804
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl
InChIInChI=1S/C13H11ClN4S/c1-8(10-4-2-3-5-11(10)14)19-13-17-7-9(6-15)12(16)18-13/h2-5,7-8H,1H3,(H2,16,17,18)/t8-/m1/s1
InChIKeySPHWTEVDESBSOE-MRVPVSSYSA-N
XLogP3.44
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile (CID 40662804) is 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile is C[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1Cl.
What is the InChIKey of 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is SPHWTEVDESBSOE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-8(10-4-2-3-5-11(10)14)19-13-17-7-9(6-15)12(16)18-13/h2-5,7-8H,1H3,(H2,16,17,18)/t8-/m1/s1.
What are the key properties of 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 290.78 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 40662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).