(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate

C16H13ClN2O5 — CID 42894982

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
SMILESCc1oc(CO)cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H13ClN2O5/c1-9-13(5-12(7-20)24-9)16(22)23-8-11-4-15(21)19-6-10(17)2-3-14(19)18-11/h2-6,20H,7-8H2,1H3
InChIKeyFFOJHWLHFHPZTJ-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.10
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate (PubChem CID 42894982) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
PubChem CID42894982
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
SMILESCc1oc(CO)cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H13ClN2O5/c1-9-13(5-12(7-20)24-9)16(22)23-8-11-4-15(21)19-6-10(17)2-3-14(19)18-11/h2-6,20H,7-8H2,1H3
InChIKeyFFOJHWLHFHPZTJ-UHFFFAOYSA-N
XLogP2.10
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate (CID 42894982) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate is Cc1oc(CO)cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The InChIKey is FFOJHWLHFHPZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-9-13(5-12(7-20)24-9)16(22)23-8-11-4-15(21)19-6-10(17)2-3-14(19)18-11/h2-6,20H,7-8H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate has a molecular weight of 348.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 42894982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).