2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine

C14H14ClFN2O2S — CID 141131387

IUPAC2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)8-4-5-10(16)9(15)6-8/h4-7,13H,1-3H3
InChIKeyXDLUIQFXPPSMBS-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.74
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine

2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine (PubChem CID 141131387) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
PubChem CID141131387
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)8-4-5-10(16)9(15)6-8/h4-7,13H,1-3H3
InChIKeyXDLUIQFXPPSMBS-UHFFFAOYSA-N
XLogP3.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131393
2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
CID 67350392
5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
CID 67350572
2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 141131391
3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
CID 67349968
4-(3-chloro-4-fluorophenyl)-6-methoxypyrimidin-2-amine
CID 114052976
(3-chloro-4-fluorophenyl)-methoxymethanol
CID 175241908
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
6-(3-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80963670
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 130178989
1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
CID 116830314
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine (CID 141131387) is 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The InChIKey is XDLUIQFXPPSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)8-4-5-10(16)9(15)6-8/h4-7,13H,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine has a molecular weight of 328.80 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 141131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).