methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate

C12H14N4O3S — CID 66285490

IUPACmethyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Sc2ncc(CO)n2C)n1
InChIInChI=1S/C12H14N4O3S/c1-7-4-9(15-10(14-7)11(18)19-3)20-12-13-5-8(6-17)16(12)2/h4-5,17H,6H2,1-3H3
InChIKeyBBJXGBMOUBGCQC-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.95
Rot. Bonds4

About methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate

methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate (PubChem CID 66285490) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate
PubChem CID66285490
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Sc2ncc(CO)n2C)n1
InChIInChI=1S/C12H14N4O3S/c1-7-4-9(15-10(14-7)11(18)19-3)20-12-13-5-8(6-17)16(12)2/h4-5,17H,6H2,1-3H3
InChIKeyBBJXGBMOUBGCQC-UHFFFAOYSA-N
XLogP0.95
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate (CID 66285490) is methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(Sc2ncc(CO)n2C)n1.
What is the InChIKey of methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate?
The InChIKey is BBJXGBMOUBGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-4-9(15-10(14-7)11(18)19-3)20-12-13-5-8(6-17)16(12)2/h4-5,17H,6H2,1-3H3.
What are the key properties of methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate?
methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66285490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).