2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

C17H13N7S — CID 19141406

IUPAC2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Sc2cccc3cccnc23)c1N
InChIInChI=1S/C17H13N7S/c18-6-9-24(10-7-19)16-14(20)17(23-11-22-16)25-13-5-1-3-12-4-2-8-21-15(12)13/h1-5,8,11H,9-10,20H2
InChIKeyPGHNVSDOCZXBPV-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.61
Rot. Bonds5

About 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 19141406) has the molecular formula C17H13N7S and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID19141406
Molecular FormulaC17H13N7S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Sc2cccc3cccnc23)c1N
InChIInChI=1S/C17H13N7S/c18-6-9-24(10-7-19)16-14(20)17(23-11-22-16)25-13-5-1-3-12-4-2-8-21-15(12)13/h1-5,8,11H,9-10,20H2
InChIKeyPGHNVSDOCZXBPV-UHFFFAOYSA-N
XLogP2.61
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (CID 19141406) is 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Sc2cccc3cccnc23)c1N.
What is the InChIKey of 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is PGHNVSDOCZXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7S/c18-6-9-24(10-7-19)16-14(20)17(23-11-22-16)25-13-5-1-3-12-4-2-8-21-15(12)13/h1-5,8,11H,9-10,20H2.
What are the key properties of 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 347.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 19141406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).