5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C32H31N6O8+ — CID 123649358

IUPAC5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3ccc[n+](C)c3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3cccc(C)n3)[nH]c(=O)c12
InChIInChI=1S/2C16H15N3O4/c1-3-11-7-12(20)23-15-13(11)14(21)17-16(18-15)22-9-10-5-4-6-19(2)8-10;1-3-10-7-12(20)23-15-13(10)14(21)18-16(19-15)22-8-11-6-4-5-9(2)17-11/h4-8H,3,9H2,1-2H3;4-7H,3,8H2,1-2H3,(H,18,19,21)/p+1
InChIKeyIUCVMUQFQPZVLQ-UHFFFAOYSA-O
MW627.63 g/mol
LogP2.56
Rot. Bonds8

About 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123649358) has the molecular formula C32H31N6O8+ and a molecular weight of 627.63 g/mol. Its IUPAC name is 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID123649358
Molecular FormulaC32H31N6O8+
Molecular Weight627.63 g/mol
Exact Mass627.22
IUPAC Name5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3ccc[n+](C)c3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3cccc(C)n3)[nH]c(=O)c12
InChIInChI=1S/2C16H15N3O4/c1-3-11-7-12(20)23-15-13(11)14(21)17-16(18-15)22-9-10-5-4-6-19(2)8-10;1-3-10-7-12(20)23-15-13(10)14(21)18-16(19-15)22-8-11-6-4-5-9(2)17-11/h4-8H,3,9H2,1-2H3;4-7H,3,8H2,1-2H3,(H,18,19,21)/p+1
InChIKeyIUCVMUQFQPZVLQ-UHFFFAOYSA-O
XLogP2.56
TPSA187.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123649358) is 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCc3ccc[n+](C)c3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3cccc(C)n3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IUCVMUQFQPZVLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/2C16H15N3O4/c1-3-11-7-12(20)23-15-13(11)14(21)17-16(18-15)22-9-10-5-4-6-19(2)8-10;1-3-10-7-12(20)23-15-13(10)14(21)18-16(19-15)22-8-11-6-4-5-9(2)17-11/h4-8H,3,9H2,1-2H3;4-7H,3,8H2,1-2H3,(H,18,19,21)/p+1.
What are the key properties of 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 627.63 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(1-methylpyridin-1-ium-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(6-methyl-2-pyridinyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).