9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone

C19H16N2O5 — CID 44574679

IUPAC9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone
SMILESCOc1c(C(=O)C2=CN3C=CC=CC3N=C2)c(O)c(OC)c2occc12
InChIInChI=1S/C19H16N2O5/c1-24-17-12-6-8-26-18(12)19(25-2)16(23)14(17)15(22)11-9-20-13-5-3-4-7-21(13)10-11/h3-10,13,23H,1-2H3
InChIKeyRHWSROFEPPDMCZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.02
Rot. Bonds4

About 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone

9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone (PubChem CID 44574679) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone
PubChem CID44574679
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone
SMILESCOc1c(C(=O)C2=CN3C=CC=CC3N=C2)c(O)c(OC)c2occc12
InChIInChI=1S/C19H16N2O5/c1-24-17-12-6-8-26-18(12)19(25-2)16(23)14(17)15(22)11-9-20-13-5-3-4-7-21(13)10-11/h3-10,13,23H,1-2H3
InChIKeyRHWSROFEPPDMCZ-UHFFFAOYSA-N
XLogP3.02
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone?
The IUPAC name of 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone (CID 44574679) is 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone.
What is the SMILES notation for 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone?
The canonical SMILES for 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone is COc1c(C(=O)C2=CN3C=CC=CC3N=C2)c(O)c(OC)c2occc12.
What is the InChIKey of 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone?
The InChIKey is RHWSROFEPPDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-24-17-12-6-8-26-18(12)19(25-2)16(23)14(17)15(22)11-9-20-13-5-3-4-7-21(13)10-11/h3-10,13,23H,1-2H3.
What are the key properties of 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone?
9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone has a molecular weight of 352.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9aH-pyrido[1,2-a]pyrimidin-3-yl-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 44574679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).