1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea

C17H16F4N4O — CID 22156175

IUPAC1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea
SMILESCc1ccc(F)cc1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H16F4N4O/c1-9-6-7-10(18)8-13(9)25(15(22)26)16-23-12-5-3-2-4-11(12)14(24-16)17(19,20)21/h6-8H,2-5H2,1H3,(H2,22,26)
InChIKeyLPTJKXJTMNPHRK-UHFFFAOYSA-N
MW368.33 g/mol
LogP4.04
Rot. Bonds2

About 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea

1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea (PubChem CID 22156175) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea
PubChem CID22156175
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea
SMILESCc1ccc(F)cc1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H16F4N4O/c1-9-6-7-10(18)8-13(9)25(15(22)26)16-23-12-5-3-2-4-11(12)14(24-16)17(19,20)21/h6-8H,2-5H2,1H3,(H2,22,26)
InChIKeyLPTJKXJTMNPHRK-UHFFFAOYSA-N
XLogP4.04
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea (CID 22156175) is 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea is Cc1ccc(F)cc1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea?
The InChIKey is LPTJKXJTMNPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O/c1-9-6-7-10(18)8-13(9)25(15(22)26)16-23-12-5-3-2-4-11(12)14(24-16)17(19,20)21/h6-8H,2-5H2,1H3,(H2,22,26).
What are the key properties of 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea?
1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea has a molecular weight of 368.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea is sourced from PubChem (CID 22156175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).