2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C31H27F2N5O3 — CID 123518477

About 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 123518477) has the molecular formula C31H27F2N5O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• PubChem CID: 123518477
• Molecular Formula: C31H27F2N5O3
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• SMILES: [H]/N=C(/c1cc(C)c(OC)c(C)c1)c1c(N)ncnc1NC(C)c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1
• InChI: InChI=1S/C31H27F2N5O3/c1-15-11-19(12-16(2)28(15)40-4)26(34)25-30(35)36-14-37-31(25)38-17(3)29-23(18-7-5-8-20(32)13-18)27(39)24-21(33)9-6-10-22(24)41-29/h5-14,17,34H,1-4H3,(H3,35,36,37,38)/b34-26-
• InChIKey: WMIOPQZPMDXAIN-CLIDGEQKSA-N
• XLogP: 6.33
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 123518477) is 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is [H]/N=C(/c1cc(C)c(OC)c(C)c1)c1c(N)ncnc1NC(C)c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1.

What is the InChIKey of 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The InChIKey is WMIOPQZPMDXAIN-CLIDGEQKSA-N. The full InChI is InChI=1S/C31H27F2N5O3/c1-15-11-19(12-16(2)28(15)40-4)26(34)25-30(35)36-14-37-31(25)38-17(3)29-23(18-7-5-8-20(32)13-18)27(39)24-21(33)9-6-10-22(24)41-29/h5-14,17,34H,1-4H3,(H3,35,36,37,38)/b34-26-.

What are the key properties of 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 555.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 123518477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).