4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C18H10ClF2N3OS — CID 135907766

IUPAC4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C18H10ClF2N3OS/c19-12-6-4-10(5-7-12)16-13(8-22)17(25)24-18(23-16)26-9-11-2-1-3-14(20)15(11)21/h1-7H,9H2,(H,23,24,25)
InChIKeyQMBOIESHMNWSCY-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.53
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907766) has the molecular formula C18H10ClF2N3OS and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907766
Molecular FormulaC18H10ClF2N3OS
Molecular Weight389.81 g/mol
Exact Mass389.02
IUPAC Name4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C18H10ClF2N3OS/c19-12-6-4-10(5-7-12)16-13(8-22)17(25)24-18(23-16)26-9-11-2-1-3-14(20)15(11)21/h1-7H,9H2,(H,23,24,25)
InChIKeyQMBOIESHMNWSCY-UHFFFAOYSA-N
XLogP4.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
4-(4-Chlorophenyl)-6-hydroxy-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 135433313
2-(Benzylsulfanyl)-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135418920
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135424676
4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 135425212
4(3H)-Pyrimidinone, 6-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-fluorophenylmethyl)thio]-
CID 135425225
2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135429691
2-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 135431552
4-Hydroxy-6-phenyl-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-5-pyrimidinecarbonitrile
CID 135441013
2-[(4-chlorobenzyl)thio]-6-phenyl-4(3H)-pyrimidinone
CID 135450344
4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 135461060
4-[(2,6-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465417

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907766) is 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is QMBOIESHMNWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N3OS/c19-12-6-4-10(5-7-12)16-13(8-22)17(25)24-18(23-16)26-9-11-2-1-3-14(20)15(11)21/h1-7H,9H2,(H,23,24,25).
What are the key properties of 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 389.81 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).