4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

C92H77N9O7S+6 — CID 161263435

About 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 161263435) has the molecular formula C92H77N9O7S+6 and a molecular weight of 1452.75 g/mol. Its IUPAC name is 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

• Compound Name: 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
• PubChem CID: 161263435
• Molecular Formula: C92H77N9O7S+6
• Molecular Weight: 1452.75 g/mol
• Exact Mass: 1451.56
• IUPAC Name: 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
• SMILES: Cc1cccc2c1OC[n+]1c(C)cccc1-2.Cc1cccc2c1OC[n+]1c(C)ccnc1-2.c1c[nH]c(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
• InChI: InChI=1S/C17H13N2O.C16H13N2O.C16H12NO2.C16H12NOS.C14H14NO.C13H13N2O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-10-18-11-19-16-12(14-7-4-9-17-14)5-3-6-13(16)15(18)8-1;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-10-5-3-7-12-13-8-4-6-11(2)15(13)9-16-14(10)12;1-9-4-3-5-11-12(9)16-8-15-10(2)6-7-14-13(11)15/h1-11H,12H2;1-10,17H,11H2;2*1-10H,11H2;3-8H,9H2,1-2H3;3-7H,8H2,1-2H3/q6*+1
• InChIKey: ZCUPTQDDGPKELJ-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1452.75
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The IUPAC name of 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 161263435) is 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

What is the SMILES notation for 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The canonical SMILES for 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is Cc1cccc2c1OC[n+]1c(C)cccc1-2.Cc1cccc2c1OC[n+]1c(C)ccnc1-2.c1c[nH]c(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1.

What is the InChIKey of 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The InChIKey is ZCUPTQDDGPKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O.C16H13N2O.C16H12NO2.C16H12NOS.C14H14NO.C13H13N2O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-10-18-11-19-16-12(14-7-4-9-17-14)5-3-6-13(16)15(18)8-1;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-10-5-3-7-12-13-8-4-6-11(2)15(13)9-16-14(10)12;1-9-4-3-5-11-12(9)16-8-15-10(2)6-7-14-13(11)15/h1-11H,12H2;1-10,17H,11H2;2*1-10H,11H2;3-8H,9H2,1-2H3;3-7H,8H2,1-2H3/q6*+1.

What are the key properties of 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 1452.75 g/mol, XLogP of 17.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 161263435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).