butan-2-yl 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]sulfanylacetate

C28H28FN5O5S — CID 118521799

About butan-2-yl 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]sulfanylacetate

butan-2-yl 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]sulfanylacetate (PubChem CID 118521799) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is butan-2-yl 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]sulfanylacetate.

Molecular Properties

• Compound Name: butan-2-yl 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]sulfanylacetate
• PubChem CID: 118521799
• Molecular Formula: C28H28FN5O5S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.18
• IUPAC Name: butan-2-yl 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]sulfanylacetate
• SMILES: CCC(C)OC(=O)CSc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C28H28FN5O5S/c1-4-16(2)39-25(35)15-40-24-13-30-28(31-21-12-22(34(36)37)20(29)11-23(21)38-3)32-26(24)19-14-33-10-6-8-17-7-5-9-18(19)27(17)33/h5,7,9,11-14,16H,4,6,8,10,15H2,1-3H3,(H,30,31,32)
• InChIKey: FXPAQPMQHABKGH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 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]sulfanylacetate?

The IUPAC name of butan-2-yl 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]sulfanylacetate (CID 118521799) is butan-2-yl 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]sulfanylacetate.

What is the SMILES notation for butan-2-yl 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]sulfanylacetate?

The canonical SMILES for butan-2-yl 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]sulfanylacetate is CCC(C)OC(=O)CSc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn2c3c(cccc13)CCC2.

What is the InChIKey of butan-2-yl 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]sulfanylacetate?

The InChIKey is FXPAQPMQHABKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c1-4-16(2)39-25(35)15-40-24-13-30-28(31-21-12-22(34(36)37)20(29)11-23(21)38-3)32-26(24)19-14-33-10-6-8-17-7-5-9-18(19)27(17)33/h5,7,9,11-14,16H,4,6,8,10,15H2,1-3H3,(H,30,31,32).

What are the key properties of butan-2-yl 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]sulfanylacetate?

butan-2-yl 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]sulfanylacetate has a molecular weight of 565.63 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 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]sulfanylacetate is sourced from PubChem (CID 118521799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).