methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate

C13H19N3O2 — CID 55031092

IUPACmethyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C(C)C)ncn1
InChIInChI=1S/C13H19N3O2/c1-9(2)10-7-12(15-8-14-10)16-6-4-5-11(16)13(17)18-3/h7-9,11H,4-6H2,1-3H3
InChIKeySILVUSDBWNWCPX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.74
Rot. Bonds3

About methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate

methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 55031092) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID55031092
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C(C)C)ncn1
InChIInChI=1S/C13H19N3O2/c1-9(2)10-7-12(15-8-14-10)16-6-4-5-11(16)13(17)18-3/h7-9,11H,4-6H2,1-3H3
InChIKeySILVUSDBWNWCPX-UHFFFAOYSA-N
XLogP1.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 55031092) is methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1cc(C(C)C)ncn1.
What is the InChIKey of methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is SILVUSDBWNWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)10-7-12(15-8-14-10)16-6-4-5-11(16)13(17)18-3/h7-9,11H,4-6H2,1-3H3.
What are the key properties of methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).