methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate

C12H17N3O3 — CID 43839825

IUPACmethyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCC2CCCO2)nc1C
InChIInChI=1S/C12H17N3O3/c1-8-10(11(16)17-2)7-14-12(15-8)13-6-9-4-3-5-18-9/h7,9H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyBSTUPDXHEBQTKK-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate

methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate (PubChem CID 43839825) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate
PubChem CID43839825
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCC2CCCO2)nc1C
InChIInChI=1S/C12H17N3O3/c1-8-10(11(16)17-2)7-14-12(15-8)13-6-9-4-3-5-18-9/h7,9H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyBSTUPDXHEBQTKK-UHFFFAOYSA-N
XLogP1.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate (CID 43839825) is methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate is COC(=O)c1cnc(NCC2CCCO2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate?
The InChIKey is BSTUPDXHEBQTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-10(11(16)17-2)7-14-12(15-8)13-6-9-4-3-5-18-9/h7,9H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate?
methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 43839825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).