2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane

About 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane

2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane (PubChem CID 159027183) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane.

Molecular Properties

Compound Name	2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane
PubChem CID	159027183
Molecular Formula	C26H29FN6O4
Molecular Weight	508.55 g/mol
Exact Mass	508.22
IUPAC Name	2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane
SMILES	C.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N(C)CCO)c(-c2cn3c4c(cccc24)CCC3)n1
InChI	InChI=1S/C25H25FN6O4.CH4/c1-30(9-10-33)21-13-27-25(28-19-12-20(32(34)35)18(26)11-22(19)36-2)29-23(21)17-14-31-8-4-6-15-5-3-7-16(17)24(15)31;/h3,5,7,11-14,33H,4,6,8-10H2,1-2H3,(H,27,28,29);1H4
InChIKey	JUKQGXKBCGMELV-UHFFFAOYSA-N
XLogP	4.91
TPSA	118.58 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane?

The IUPAC name of 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane (CID 159027183) is 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane.

What is the SMILES notation for 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane?

The canonical SMILES for 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane is C.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N(C)CCO)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane?

The InChIKey is JUKQGXKBCGMELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4.CH4/c1-30(9-10-33)21-13-27-25(28-19-12-20(32(34)35)18(26)11-22(19)36-2)29-23(21)17-14-31-8-4-6-15-5-3-7-16(17)24(15)31;/h3,5,7,11-14,33H,4,6,8-10H2,1-2H3,(H,27,28,29);1H4.

What are the key properties of 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane?

2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane has a molecular weight of 508.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane is sourced from PubChem (CID 159027183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).