2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine

C14H14ClFN2O2S — CID 141131393

IUPAC2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C(SC)c2cc(Cl)ccc2F)n1
InChIInChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-6-8(15)4-5-10(9)16/h4-7,13H,1-3H3
InChIKeySHPWYWLPIKZXLE-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.74
Rot. Bonds5

About 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine

2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine (PubChem CID 141131393) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
PubChem CID141131393
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC Name2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(C(SC)c2cc(Cl)ccc2F)n1
InChIInChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-6-8(15)4-5-10(9)16/h4-7,13H,1-3H3
InChIKeySHPWYWLPIKZXLE-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

5-chloro-2-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]aniline
CID 67350572
2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
CID 67350392
2-[(3-chloro-4-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine
CID 141131387
2-[(3-chlorophenyl)-methylsulfanylmethyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 141131391
N-[6-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide;N-[6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide
CID 160807793
3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
CID 67349968
(5-chloro-2-fluorophenyl)-(3,5-dimethoxypyrazin-2-yl)methanol
CID 114853257
6-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]-2,3-difluoroaniline
CID 67350155
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007
1-(5-chloro-2-fluorophenyl)-2-methylsulfanylethanamine
CID 116830315
3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)-fluoromethyl]aniline
CID 67350509

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine (CID 141131393) is 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(C(SC)c2cc(Cl)ccc2F)n1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
The InChIKey is SHPWYWLPIKZXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-19-11-7-12(20-2)18-14(17-11)13(21-3)9-6-8(15)4-5-10(9)16/h4-7,13H,1-3H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine?
2-[(5-chloro-2-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-[(5-chloro-2-fluorophenyl)-methylsulfanylmethyl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 141131393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).