methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate

C12H17N3O4 — CID 104762745

IUPACmethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2(OC)CCOC2)n1
InChIInChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyVGXOCYKYROBIEI-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.48
Rot. Bonds5

About methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate

methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate (PubChem CID 104762745) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
PubChem CID104762745
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2(OC)CCOC2)n1
InChIInChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyVGXOCYKYROBIEI-UHFFFAOYSA-N
XLogP0.48
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate (CID 104762745) is methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC2(OC)CCOC2)n1.
What is the InChIKey of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
The InChIKey is VGXOCYKYROBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-17-11(16)10-13-5-3-9(15-10)14-7-12(18-2)4-6-19-8-12/h3,5H,4,6-8H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate?
methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 104762745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).