4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine

C12H8ClF3N2OS — CID 87250161

IUPAC4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine
SMILESCOc1cc(Cl)nc(SCc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H8ClF3N2OS/c1-19-9-4-8(13)17-12(18-9)20-5-6-2-3-7(14)11(16)10(6)15/h2-4H,5H2,1H3
InChIKeySIZBYVPPHKLHDB-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.85
Rot. Bonds4

About 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine

4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 87250161) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine
PubChem CID87250161
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine
SMILESCOc1cc(Cl)nc(SCc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H8ClF3N2OS/c1-19-9-4-8(13)17-12(18-9)20-5-6-2-3-7(14)11(16)10(6)15/h2-4H,5H2,1H3
InChIKeySIZBYVPPHKLHDB-UHFFFAOYSA-N
XLogP3.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid
CID 87856735
4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid
CID 87568254
4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
CID 141306727
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
CID 149054640
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
CID 59558845
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
CID 67051312
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
CID 67168290
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
CID 67051263
4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one
CID 163960256
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
CID 59558807
2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
CID 143423367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine (CID 87250161) is 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine is COc1cc(Cl)nc(SCc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is SIZBYVPPHKLHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c1-19-9-4-8(13)17-12(18-9)20-5-6-2-3-7(14)11(16)10(6)15/h2-4H,5H2,1H3.
What are the key properties of 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine?
4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 320.72 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 87250161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).