3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one

C23H26ClFN6O4 — CID 155046675

About 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one

3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one (PubChem CID 155046675) has the molecular formula C23H26ClFN6O4 and a molecular weight of 504.95 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one
• PubChem CID: 155046675
• Molecular Formula: C23H26ClFN6O4
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one
• SMILES: CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2c(C)cnc(OC)c2Cl)CN3C(C)C)c1=O
• InChI: InChI=1S/C23H26ClFN6O4/c1-6-28-18(10-32)27-31(23(28)34)17-8-16-14(7-15(17)25)22(33)30(11-29(16)12(2)3)20-13(4)9-26-21(35-5)19(20)24/h7-9,12,32H,6,10-11H2,1-5H3
• InChIKey: MGPBYQFEBNQPBQ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one (CID 155046675) is 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one is CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2c(C)cnc(OC)c2Cl)CN3C(C)C)c1=O.

What is the InChIKey of 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one?

The InChIKey is MGPBYQFEBNQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O4/c1-6-28-18(10-32)27-31(23(28)34)17-8-16-14(7-15(17)25)22(33)30(11-29(16)12(2)3)20-13(4)9-26-21(35-5)19(20)24/h7-9,12,32H,6,10-11H2,1-5H3.

What are the key properties of 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one?

3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one has a molecular weight of 504.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one is sourced from PubChem (CID 155046675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).