4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine

C26H28N4O4S2 — CID 139072516

IUPAC4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
SMILESCOc1nc(SC)nc(OC)c1-c1ccccc1.COc1nc(SC)nc(OC)c1-c1ccccc1
InChIInChI=1S/2C13H14N2O2S/c2*1-16-11-10(9-7-5-4-6-8-9)12(17-2)15-13(14-11)18-3/h2*4-8H,1-3H3
InChIKeyFHTLENBZSJHACX-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.77
Rot. Bonds8

About 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine

4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine (PubChem CID 139072516) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
PubChem CID139072516
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Name4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
SMILESCOc1nc(SC)nc(OC)c1-c1ccccc1.COc1nc(SC)nc(OC)c1-c1ccccc1
InChIInChI=1S/2C13H14N2O2S/c2*1-16-11-10(9-7-5-4-6-8-9)12(17-2)15-13(14-11)18-3/h2*4-8H,1-3H3
InChIKeyFHTLENBZSJHACX-UHFFFAOYSA-N
XLogP5.77
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1,3-dimethoxy-4-phenylpyrido[4,3-b]quinoxaline
CID 11120684
N-(4,6-dimethoxy-5-phenylpyrimidin-2-yl)-4-fluorobenzamide
CID 2322521
4-methoxy-5-phenyl-2,6-dipyridin-4-ylpyrimidine
CID 23000521
3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
CID 141245193
2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3228624
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-methoxy-4-methyl-3-phenylpyridine
CID 46315014
3-fluoro-2-methoxy-6-phenylpyridine
CID 133095533
4,5,10,11-tetramethoxy-16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
CID 59650549
4-methoxy-2-methylsulfanyl-7-phenyl-8-(2-phenylethyl)-6,7-dihydropyrido[2,3-d]pyrimidin-5-one
CID 132517484
3-methoxy-4-phenyl-1H-pyrazol-5-amine
CID 138488838
2-methoxy-3-methylsulfanylquinoxaline
CID 119082248

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine?
The IUPAC name of 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine (CID 139072516) is 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine is COc1nc(SC)nc(OC)c1-c1ccccc1.COc1nc(SC)nc(OC)c1-c1ccccc1.
What is the InChIKey of 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine?
The InChIKey is FHTLENBZSJHACX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O2S/c2*1-16-11-10(9-7-5-4-6-8-9)12(17-2)15-13(14-11)18-3/h2*4-8H,1-3H3.
What are the key properties of 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine?
4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine has a molecular weight of 524.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine is sourced from PubChem (CID 139072516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).