2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine

C24H22FN5O3S — CID 167294916

About 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine

2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine (PubChem CID 167294916) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine
• PubChem CID: 167294916
• Molecular Formula: C24H22FN5O3S
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.14
• IUPAC Name: 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine
• SMILES: C=NNc1c(-c2cccc3c2C=C(C)S3(=O)=O)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C
• InChI: InChI=1S/C24H22FN5O3S/c1-14-11-17-15(5-4-6-22(17)34(14,31)32)19-13-28-24(30(3)23(19)29-26-2)27-12-18-16-9-10-33-21(16)8-7-20(18)25/h4-8,11,13,29H,2,9-10,12H2,1,3H3/b27-24+
• InChIKey: VJJJGMLGIYZWMQ-SOYKGTTHSA-N
• XLogP: 3.44
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine?

The IUPAC name of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine (CID 167294916) is 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine.

What is the SMILES notation for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine?

The canonical SMILES for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine is C=NNc1c(-c2cccc3c2C=C(C)S3(=O)=O)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C.

What is the InChIKey of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine?

The InChIKey is VJJJGMLGIYZWMQ-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-14-11-17-15(5-4-6-22(17)34(14,31)32)19-13-28-24(30(3)23(19)29-26-2)27-12-18-16-9-10-33-21(16)8-7-20(18)25/h4-8,11,13,29H,2,9-10,12H2,1,3H3/b27-24+.

What are the key properties of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine?

2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine has a molecular weight of 479.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine is sourced from PubChem (CID 167294916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).