6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C25H20FN9O2S — CID 146419103

About 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 146419103) has the molecular formula C25H20FN9O2S and a molecular weight of 529.56 g/mol. Its IUPAC name is 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 146419103
• Molecular Formula: C25H20FN9O2S
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.14
• IUPAC Name: 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• SMILES: [H]/N=C(\c1cc(F)cc(N=O)c1)c1c(N)ncnc1NCc1nc2snc(C)c2c(=O)n1-c1ccccc1C
• InChI: InChI=1S/C25H20FN9O2S/c1-12-5-3-4-6-17(12)35-18(32-24-19(25(35)36)13(2)34-38-24)10-29-23-20(22(28)30-11-31-23)21(27)14-7-15(26)9-16(8-14)33-37/h3-9,11,27H,10H2,1-2H3,(H3,28,29,30,31)/b27-21+
• InChIKey: XEHJFRGDRVYNJD-SZXQPVLSSA-N
• XLogP: 4.40
• TPSA: 164.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 146419103) is 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is [H]/N=C(\c1cc(F)cc(N=O)c1)c1c(N)ncnc1NCc1nc2snc(C)c2c(=O)n1-c1ccccc1C.

What is the InChIKey of 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The InChIKey is XEHJFRGDRVYNJD-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H20FN9O2S/c1-12-5-3-4-6-17(12)35-18(32-24-19(25(35)36)13(2)34-38-24)10-29-23-20(22(28)30-11-31-23)21(27)14-7-15(26)9-16(8-14)33-37/h3-9,11,27H,10H2,1-2H3,(H3,28,29,30,31)/b27-21+.

What are the key properties of 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 529.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146419103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).