methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate

C15H16ClN3O3 — CID 60597041

IUPACmethyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)12-3-2-6-18(12)9-11-7-14(20)19-8-10(16)4-5-13(19)17-11/h4-5,7-8,12H,2-3,6,9H2,1H3
InChIKeyDNRJGFYIKSIBQK-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.49
Rot. Bonds3

About methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 60597041) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID60597041
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)12-3-2-6-18(12)9-11-7-14(20)19-8-10(16)4-5-13(19)17-11/h4-5,7-8,12H,2-3,6,9H2,1H3
InChIKeyDNRJGFYIKSIBQK-UHFFFAOYSA-N
XLogP1.49
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (CID 60597041) is methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is DNRJGFYIKSIBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-22-15(21)12-3-2-6-18(12)9-11-7-14(20)19-8-10(16)4-5-13(19)17-11/h4-5,7-8,12H,2-3,6,9H2,1H3.
What are the key properties of methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 60597041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).