1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione

C25H20FN3O2 — CID 20914460

IUPAC1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C
InChIInChI=1S/C25H20FN3O2/c1-16-8-13-21-20(14-16)22-23(27(21)2)24(30)29(19-6-4-3-5-7-19)25(31)28(22)15-17-9-11-18(26)12-10-17/h3-14H,15H2,1-2H3
InChIKeyQTJKNMWMMXGJEC-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.14
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione

1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914460) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914460
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C
InChIInChI=1S/C25H20FN3O2/c1-16-8-13-21-20(14-16)22-23(27(21)2)24(30)29(19-6-4-3-5-7-19)25(31)28(22)15-17-9-11-18(26)12-10-17/h3-14H,15H2,1-2H3
InChIKeyQTJKNMWMMXGJEC-UHFFFAOYSA-N
XLogP4.14
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914487
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914426
1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914438
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914433
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(4-ethylphenyl)acetamide
CID 20914453
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 20914467
6-methyl-1-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-dione
CID 123901902
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914504
3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
CID 20914586

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione (CID 20914460) is 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione is Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QTJKNMWMMXGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-16-8-13-21-20(14-16)22-23(27(21)2)24(30)29(19-6-4-3-5-7-19)25(31)28(22)15-17-9-11-18(26)12-10-17/h3-14H,15H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione?
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 413.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).