methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate

C13H17N3O2 — CID 58336276

IUPACmethyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESC/C=C/c1nc(C(=O)OC)cc(N2CCCC2)n1
InChIInChI=1S/C13H17N3O2/c1-3-6-11-14-10(13(17)18-2)9-12(15-11)16-7-4-5-8-16/h3,6,9H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyWENWIDLCBSXEOI-ZZXKWVIFSA-N
MW247.30 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate

methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate (PubChem CID 58336276) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
PubChem CID58336276
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESC/C=C/c1nc(C(=O)OC)cc(N2CCCC2)n1
InChIInChI=1S/C13H17N3O2/c1-3-6-11-14-10(13(17)18-2)9-12(15-11)16-7-4-5-8-16/h3,6,9H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyWENWIDLCBSXEOI-ZZXKWVIFSA-N
XLogP1.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate (CID 58336276) is methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate is C/C=C/c1nc(C(=O)OC)cc(N2CCCC2)n1.
What is the InChIKey of methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The InChIKey is WENWIDLCBSXEOI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-6-11-14-10(13(17)18-2)9-12(15-11)16-7-4-5-8-16/h3,6,9H,4-5,7-8H2,1-2H3/b6-3+.
What are the key properties of methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate?
methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-prop-1-enyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 58336276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).