7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C27H21ClF3N5O4 — CID 172538036

About 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172538036) has the molecular formula C27H21ClF3N5O4 and a molecular weight of 571.94 g/mol. Its IUPAC name is 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• PubChem CID: 172538036
• Molecular Formula: C27H21ClF3N5O4
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.12
• IUPAC Name: 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• SMILES: COc1cc(-c2cc(CO)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C27H21ClF3N5O4/c1-34-13-32-23(33-34)11-36-26(38)24-21(35(27(36)39)10-15-6-19(29)25(31)20(30)7-15)8-16(9-22(24)40-2)17-5-14(12-37)3-4-18(17)28/h3-9,13,37H,10-12H2,1-2H3
• InChIKey: BHHSOGGVIYDABI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The IUPAC name of 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172538036) is 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is COc1cc(-c2cc(CO)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The InChIKey is BHHSOGGVIYDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O4/c1-34-13-32-23(33-34)11-36-26(38)24-21(35(27(36)39)10-15-6-19(29)25(31)20(30)7-15)8-16(9-22(24)40-2)17-5-14(12-37)3-4-18(17)28/h3-9,13,37H,10-12H2,1-2H3.

What are the key properties of 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 571.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172538036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).