4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine

C23H26N2O3S — CID 67758278

IUPAC4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine
SMILESCOc1cc(OC)nc(SC(C)C(C)(OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H26N2O3S/c1-17(29-22-24-20(26-3)15-21(25-22)27-4)23(2,19-13-9-6-10-14-19)28-16-18-11-7-5-8-12-18/h5-15,17H,16H2,1-4H3
InChIKeyKSODTALBGAIVCI-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.11
Rot. Bonds9

About 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine

4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine (PubChem CID 67758278) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine
PubChem CID67758278
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine
SMILESCOc1cc(OC)nc(SC(C)C(C)(OCc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H26N2O3S/c1-17(29-22-24-20(26-3)15-21(25-22)27-4)23(2,19-13-9-6-10-14-19)28-16-18-11-7-5-8-12-18/h5-15,17H,16H2,1-4H3
InChIKeyKSODTALBGAIVCI-UHFFFAOYSA-N
XLogP5.11
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine?
The IUPAC name of 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine (CID 67758278) is 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine is COc1cc(OC)nc(SC(C)C(C)(OCc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine?
The InChIKey is KSODTALBGAIVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-17(29-22-24-20(26-3)15-21(25-22)27-4)23(2,19-13-9-6-10-14-19)28-16-18-11-7-5-8-12-18/h5-15,17H,16H2,1-4H3.
What are the key properties of 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine?
4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine has a molecular weight of 410.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine is sourced from PubChem (CID 67758278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).