6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C16H14N8OS — CID 176980517

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1N1CCCc2ccccc21
InChIInChI=1S/C16H14N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)18-16(25)19-15(11)26-9-13-20-22-23-21-13/h1-2,4,6H,3,5,7,9H2,(H,18,19,25)(H,20,21,22,23)
InChIKeyDRCWHCVVPCGCPW-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.53
Rot. Bonds4

About 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 176980517) has the molecular formula C16H14N8OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID176980517
Molecular FormulaC16H14N8OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1N1CCCc2ccccc21
InChIInChI=1S/C16H14N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)18-16(25)19-15(11)26-9-13-20-22-23-21-13/h1-2,4,6H,3,5,7,9H2,(H,18,19,25)(H,20,21,22,23)
InChIKeyDRCWHCVVPCGCPW-UHFFFAOYSA-N
XLogP1.53
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 176980517) is 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(SCc2nn[nH]n2)nc(=O)[nH]c1N1CCCc2ccccc21.
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DRCWHCVVPCGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8OS/c17-8-11-14(24-7-3-5-10-4-1-2-6-12(10)24)18-16(25)19-15(11)26-9-13-20-22-23-21-13/h1-2,4,6H,3,5,7,9H2,(H,18,19,25)(H,20,21,22,23).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 366.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 176980517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).