1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile

C16H18N4S — CID 79644882

IUPAC1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(Sc2ncnc3ccccc23)C1
InChIInChI=1S/C16H18N4S/c1-2-20-16(10-17)8-7-12(9-16)21-15-13-5-3-4-6-14(13)18-11-19-15/h3-6,11-12,20H,2,7-9H2,1H3
InChIKeyKSQDEVBYGQDQJX-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.15
Rot. Bonds4

About 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile

1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile (PubChem CID 79644882) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile
PubChem CID79644882
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(Sc2ncnc3ccccc23)C1
InChIInChI=1S/C16H18N4S/c1-2-20-16(10-17)8-7-12(9-16)21-15-13-5-3-4-6-14(13)18-11-19-15/h3-6,11-12,20H,2,7-9H2,1H3
InChIKeyKSQDEVBYGQDQJX-UHFFFAOYSA-N
XLogP3.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile (CID 79644882) is 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile is CCNC1(C#N)CCC(Sc2ncnc3ccccc23)C1.
What is the InChIKey of 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile?
The InChIKey is KSQDEVBYGQDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-20-16(10-17)8-7-12(9-16)21-15-13-5-3-4-6-14(13)18-11-19-15/h3-6,11-12,20H,2,7-9H2,1H3.
What are the key properties of 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile?
1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-quinazolin-4-ylsulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79644882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).