4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine

C13H18N4S — CID 118300413

IUPAC4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2nccn2C(C)C)n1
InChIInChI=1S/C13H18N4S/c1-9(2)17-6-5-14-12(17)8-18-13-15-10(3)7-11(4)16-13/h5-7,9H,8H2,1-4H3
InChIKeyXLKZVJWRHKLNFT-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.16
Rot. Bonds4

About 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine

4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine (PubChem CID 118300413) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine
PubChem CID118300413
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2nccn2C(C)C)n1
InChIInChI=1S/C13H18N4S/c1-9(2)17-6-5-14-12(17)8-18-13-15-10(3)7-11(4)16-13/h5-7,9H,8H2,1-4H3
InChIKeyXLKZVJWRHKLNFT-UHFFFAOYSA-N
XLogP3.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine?
The IUPAC name of 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine (CID 118300413) is 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine is Cc1cc(C)nc(SCc2nccn2C(C)C)n1.
What is the InChIKey of 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine?
The InChIKey is XLKZVJWRHKLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(2)17-6-5-14-12(17)8-18-13-15-10(3)7-11(4)16-13/h5-7,9H,8H2,1-4H3.
What are the key properties of 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine?
4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine has a molecular weight of 262.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(1-propan-2-ylimidazol-2-yl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 118300413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).