1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C17H13F3N4O — CID 11221698

IUPAC1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cncnc12
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)13-6-4-11(5-7-13)8-22-16(25)24-14-3-1-2-12-9-21-10-23-15(12)14/h1-7,9-10H,8H2,(H2,22,24,25)
InChIKeyFGDCXKZMHZHEJT-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.97
Rot. Bonds3

About 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11221698) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11221698
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cncnc12
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)13-6-4-11(5-7-13)8-22-16(25)24-14-3-1-2-12-9-21-10-23-15(12)14/h1-7,9-10H,8H2,(H2,22,24,25)
InChIKeyFGDCXKZMHZHEJT-UHFFFAOYSA-N
XLogP3.97
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ngd-8243
CID 11247522
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328374
1-Phenyl-3-(2-(pyridin-2-yl)quinazolin-4-yl)urea
CID 10712256
3-[3-(2-Aminoquinazolin-6-yl)-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138149
N-[4-(3-Trifluoromethyl-phenylamino)-quinazolin-6-yl]-acrylamide
CID 10522352
N8-(pyrimidin-2-yl)quinoline-2,8-diamine
CID 20690188
1-[(4-Bromophenyl)methyl]-3-quinazolin-8-ylurea
CID 11302766
Pyrido[4,3-d]pyrimidine-4,7-diamine,n4-[[4-(trifluoromethyl)phenyl]methyl]-
CID 5328086
1-Phenyl-3-(quinazolin-4-yl)urea
CID 10563562
N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
CID 46186002
2-(pyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 1361994
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 10127277

Frequently Asked Questions

What is the IUPAC name of 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 11221698) is 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cncnc12.
What is the InChIKey of 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is FGDCXKZMHZHEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)13-6-4-11(5-7-13)8-22-16(25)24-14-3-1-2-12-9-21-10-23-15(12)14/h1-7,9-10H,8H2,(H2,22,24,25).
What are the key properties of 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 346.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinazolin-8-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11221698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).