2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one

C24H23Cl2FN6O3 — CID 175805948

About 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one

2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one (PubChem CID 175805948) has the molecular formula C24H23Cl2FN6O3 and a molecular weight of 533.39 g/mol. Its IUPAC name is 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one
• PubChem CID: 175805948
• Molecular Formula: C24H23Cl2FN6O3
• Molecular Weight: 533.39 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one
• SMILES: COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2c(Cl)cc(F)c3nc(Cl)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C24H23Cl2FN6O3/c1-13(16-11-28-12-31-22(16)30-10-14-3-5-15(35-2)6-4-14)29-7-8-36-21-17(25)9-18(27)20-19(21)23(34)33-24(26)32-20/h3-6,9,11-13,29H,7-8,10H2,1-2H3,(H,28,30,31)(H,32,33,34)/t13-/m1/s1
• InChIKey: NQEUURXZKJNCTL-CYBMUJFWSA-N
• XLogP: 4.51
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The IUPAC name of 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one (CID 175805948) is 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The canonical SMILES for 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one is COc1ccc(CNc2ncncc2[C@@H](C)NCCOc2c(Cl)cc(F)c3nc(Cl)[nH]c(=O)c23)cc1.

What is the InChIKey of 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

The InChIKey is NQEUURXZKJNCTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O3/c1-13(16-11-28-12-31-22(16)30-10-14-3-5-15(35-2)6-4-14)29-7-8-36-21-17(25)9-18(27)20-19(21)23(34)33-24(26)32-20/h3-6,9,11-13,29H,7-8,10H2,1-2H3,(H,28,30,31)(H,32,33,34)/t13-/m1/s1.

What are the key properties of 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one?

2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one has a molecular weight of 533.39 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 175805948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).