4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile

C14H18N4 — CID 112755060

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1N1CCCC2CCCCC21
InChIInChI=1S/C14H18N4/c15-8-12-9-16-10-17-14(12)18-7-3-5-11-4-1-2-6-13(11)18/h9-11,13H,1-7H2
InChIKeyDRWRXSLDZKADMN-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.51
Rot. Bonds1

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 112755060) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
PubChem CID112755060
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1N1CCCC2CCCCC21
InChIInChI=1S/C14H18N4/c15-8-12-9-16-10-17-14(12)18-7-3-5-11-4-1-2-6-13(11)18/h9-11,13H,1-7H2
InChIKeyDRWRXSLDZKADMN-UHFFFAOYSA-N
XLogP2.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile (CID 112755060) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile is N#Cc1cncnc1N1CCCC2CCCCC21.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is DRWRXSLDZKADMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c15-8-12-9-16-10-17-14(12)18-7-3-5-11-4-1-2-6-13(11)18/h9-11,13H,1-7H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 112755060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).