methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate

C9H8N4O2 — CID 63989948

IUPACmethyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccncn2)[nH]1
InChIInChI=1S/C9H8N4O2/c1-15-9(14)7-4-11-8(13-7)6-2-3-10-5-12-6/h2-5H,1H3,(H,11,13)
InChIKeyTZSSWCQFNMWOFK-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.65
Rot. Bonds2

About methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate

methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate (PubChem CID 63989948) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
PubChem CID63989948
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Namemethyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccncn2)[nH]1
InChIInChI=1S/C9H8N4O2/c1-15-9(14)7-4-11-8(13-7)6-2-3-10-5-12-6/h2-5H,1H3,(H,11,13)
InChIKeyTZSSWCQFNMWOFK-UHFFFAOYSA-N
XLogP0.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate (CID 63989948) is methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccncn2)[nH]1.
What is the InChIKey of methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate?
The InChIKey is TZSSWCQFNMWOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-15-9(14)7-4-11-8(13-7)6-2-3-10-5-12-6/h2-5H,1H3,(H,11,13).
What are the key properties of methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate?
methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate has a molecular weight of 204.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 63989948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).