2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C16H9ClFN3O2S — CID 135895055

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H9ClFN3O2S/c17-11-3-1-4-12(18)10(11)8-24-16-20-14(13-5-2-6-23-13)9(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22)
InChIKeyXGUCPAMWZPEGPO-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.99
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135895055) has the molecular formula C16H9ClFN3O2S and a molecular weight of 361.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135895055
Molecular FormulaC16H9ClFN3O2S
Molecular Weight361.79 g/mol
Exact Mass361.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H9ClFN3O2S/c17-11-3-1-4-12(18)10(11)8-24-16-20-14(13-5-2-6-23-13)9(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22)
InChIKeyXGUCPAMWZPEGPO-UHFFFAOYSA-N
XLogP3.99
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Fluorobenzyl)thio]-4-(2-furyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135414697
2-[(3-Chlorobenzyl)thio]-6-(2-furyl)-4-pyrimidinol
CID 135509387
N-(4-amino-2-((2-chloro-6-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135701164
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 135952719
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907768
5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
CID 136510063
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338485
(2-chloro-6-fluorophenyl)methyl N'-(furan-2-ylmethyl)carbamimidothioate
CID 24464824
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
CID 36695188
5-((2-chloro-6-fluorobenzyl)thio)-3-(furan-2-ylmethyl)-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135652662
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135799497
2-{[(2-Fluorophenyl)methyl]sulfanyl}-4-(furan-2-YL)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 135891823

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135895055) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccco2)nc(SCc2c(F)cccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XGUCPAMWZPEGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O2S/c17-11-3-1-4-12(18)10(11)8-24-16-20-14(13-5-2-6-23-13)9(7-19)15(22)21-16/h1-6H,8H2,(H,20,21,22).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 361.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135895055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).