3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C20H19F3N2O3 — CID 118886532

IUPAC3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(C(F)(F)F)c(C(O)c3ccccc3)c2c1=O
InChIInChI=1S/C20H19F3N2O3/c1-2-3-11-25-18(27)16-14(24-19(25)28)10-9-13(20(21,22)23)15(16)17(26)12-7-5-4-6-8-12/h4-10,17,26H,2-3,11H2,1H3,(H,24,28)
InChIKeyIPCHDEVBIMCFEK-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.59
Rot. Bonds5

About 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 118886532) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID118886532
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(C(F)(F)F)c(C(O)c3ccccc3)c2c1=O
InChIInChI=1S/C20H19F3N2O3/c1-2-3-11-25-18(27)16-14(24-19(25)28)10-9-13(20(21,22)23)15(16)17(26)12-7-5-4-6-8-12/h4-10,17,26H,2-3,11H2,1H3,(H,24,28)
InChIKeyIPCHDEVBIMCFEK-UHFFFAOYSA-N
XLogP3.59
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886530
3-butyl-5,6-dimethoxy-1H-quinazoline-2,4-dione
CID 54253740
3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
CID 22642117
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
5-fluoro-3-propyl-1H-quinazoline-2,4-dione
CID 117261040
5-methyl-3-propyl-1H-quinazoline-2,4-dione
CID 117261036
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(trifluoromethyl)benzamide
CID 26185662
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-2-(trifluoromethyl)benzamide
CID 26205785
1-butyl-4-(trifluoromethyl)quinolin-2-one
CID 91434703
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752
3-octan-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 167034776

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 118886532) is 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is CCCCn1c(=O)[nH]c2ccc(C(F)(F)F)c(C(O)c3ccccc3)c2c1=O.
What is the InChIKey of 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is IPCHDEVBIMCFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-2-3-11-25-18(27)16-14(24-19(25)28)10-9-13(20(21,22)23)15(16)17(26)12-7-5-4-6-8-12/h4-10,17,26H,2-3,11H2,1H3,(H,24,28).
What are the key properties of 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 392.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 118886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).