N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C20H16F3N5S — CID 142127517

IUPACN-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCSC1=NCCC(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)=N1
InChIInChI=1S/C20H16F3N5S/c1-29-19-24-11-10-16(27-19)26-18-13-7-3-5-9-15(13)25-17(28-18)12-6-2-4-8-14(12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,25,26,27,28)
InChIKeyUSWWCUIMVWBKCM-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.25
Rot. Bonds2

About N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 142127517) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID142127517
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC NameN-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCSC1=NCCC(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)=N1
InChIInChI=1S/C20H16F3N5S/c1-29-19-24-11-10-16(27-19)26-18-13-7-3-5-9-15(13)25-17(28-18)12-6-2-4-8-14(12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,25,26,27,28)
InChIKeyUSWWCUIMVWBKCM-UHFFFAOYSA-N
XLogP5.25
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1a,2-dihydro-1H-cyclopropa[b]quinolin-7-amine
CID 142128073
N-[4-(trifluoromethyl)-1H-indazol-3-yl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 10116278
N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 10179090
N,2-bis(2-fluorophenyl)quinazolin-4-amine
CID 757185
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 11955437
N-benzyl-N-ethyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 46085852
N-(2-ethyl-3-thiophen-2-yl-2H-pyrrol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 142126102
N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 50898222
N-(2-thiophen-2-ylethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 166632975
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 50898195
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 50898197
2-[2-(trifluoromethyl)phenyl]quinazoline
CID 67571901

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 142127517) is N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is CSC1=NCCC(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)=N1.
What is the InChIKey of N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is USWWCUIMVWBKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c1-29-19-24-11-10-16(27-19)26-18-13-7-3-5-9-15(13)25-17(28-18)12-6-2-4-8-14(12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,25,26,27,28).
What are the key properties of N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 415.44 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-4,5-dihydropyrimidin-6-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 142127517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).