1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

C20H21F3N4O2 — CID 59684292

IUPAC1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(C1=NC(O)c2ccccc2N1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O2/c1-3-16(17-25-15-7-5-4-6-14(15)18(28)26-17)27(2)19(29)24-13-10-8-12(9-11-13)20(21,22)23/h4-11,16,18,28H,3H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyVCESWSLGQWZIEN-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.46
Rot. Bonds4

About 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 59684292) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID59684292
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(C1=NC(O)c2ccccc2N1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O2/c1-3-16(17-25-15-7-5-4-6-14(15)18(28)26-17)27(2)19(29)24-13-10-8-12(9-11-13)20(21,22)23/h4-11,16,18,28H,3H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyVCESWSLGQWZIEN-UHFFFAOYSA-N
XLogP4.46
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 59684292) is 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is CCC(C1=NC(O)c2ccccc2N1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VCESWSLGQWZIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-3-16(17-25-15-7-5-4-6-14(15)18(28)26-17)27(2)19(29)24-13-10-8-12(9-11-13)20(21,22)23/h4-11,16,18,28H,3H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 406.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxy-1,4-dihydroquinazolin-2-yl)propyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).