4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile

C10H12ClN5S — CID 167163597

IUPAC4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile
SMILESN#CC1(Nc2nc(Cl)ncc2N)CCSCC1
InChIInChI=1S/C10H12ClN5S/c11-9-14-5-7(13)8(15-9)16-10(6-12)1-3-17-4-2-10/h5H,1-4,13H2,(H,14,15,16)
InChIKeyGXBDAKQOWCJXRX-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.91
Rot. Bonds2

About 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile

4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile (PubChem CID 167163597) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile
PubChem CID167163597
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile
SMILESN#CC1(Nc2nc(Cl)ncc2N)CCSCC1
InChIInChI=1S/C10H12ClN5S/c11-9-14-5-7(13)8(15-9)16-10(6-12)1-3-17-4-2-10/h5H,1-4,13H2,(H,14,15,16)
InChIKeyGXBDAKQOWCJXRX-UHFFFAOYSA-N
XLogP1.91
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile?
The IUPAC name of 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile (CID 167163597) is 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile.
What is the SMILES notation for 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile?
The canonical SMILES for 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile is N#CC1(Nc2nc(Cl)ncc2N)CCSCC1.
What is the InChIKey of 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile?
The InChIKey is GXBDAKQOWCJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c11-9-14-5-7(13)8(15-9)16-10(6-12)1-3-17-4-2-10/h5H,1-4,13H2,(H,14,15,16).
What are the key properties of 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile?
4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile has a molecular weight of 269.76 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile is sourced from PubChem (CID 167163597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).