N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide

C26H24F3N5O2 — CID 142127108

IUPACN-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide
SMILESC=C(N/C(=N/CCC)c1ccco1)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(C)cccc12
InChIInChI=1S/C26H24F3N5O2/c1-4-14-30-25(21-13-8-15-35-21)32-17(3)31-24-19-11-7-9-16(2)22(19)33-23(34-24)18-10-5-6-12-20(18)36-26(27,28)29/h5-13,15H,3-4,14H2,1-2H3,(H,30,32)(H,31,33,34)
InChIKeyNTRACNMFBAXUTN-UHFFFAOYSA-N
MW495.51 g/mol
LogP6.43
Rot. Bonds8

About N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide

N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide (PubChem CID 142127108) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide.

Molecular Properties

Compound NameN-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide
PubChem CID142127108
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC NameN-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide
SMILESC=C(N/C(=N/CCC)c1ccco1)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(C)cccc12
InChIInChI=1S/C26H24F3N5O2/c1-4-14-30-25(21-13-8-15-35-21)32-17(3)31-24-19-11-7-9-16(2)22(19)33-23(34-24)18-10-5-6-12-20(18)36-26(27,28)29/h5-13,15H,3-4,14H2,1-2H3,(H,30,32)(H,31,33,34)
InChIKeyNTRACNMFBAXUTN-UHFFFAOYSA-N
XLogP6.43
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(Furan-2-yl)-4-(propan-2-ylamino)quinazolin-6-yl]-2-methylbut-3-en-2-ol
CID 57339806
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Antimalarial agent 13
CID 1285085
CID 2910633
CID 2910633
N-[(Furan-2-Yl)methyl]-2-Phenylquinazolin-4-Amine
CID 719250
2-chloro-N-(furan-2-ylmethyl)quinazolin-4-amine
CID 1599048
N~4~-(2-furylmethyl)-N~2~-(2-methylphenyl)-2,4-quinazolinediamine hydrochloride
CID 2908311
CID 2952918
CID 2952918
N2-(4-Chlorophenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine hydrochloride
CID 2910602
N4-(furan-2-ylmethyl)-N2-(2-methoxyphenyl)quinazoline-2,4-diamine hydrochloride
CID 16682278
N-(2-methoxyethyl)-2-phenylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682474
Cambridge id 7139087
CID 769543

Frequently Asked Questions

What is the IUPAC name of N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide?
The IUPAC name of N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide (CID 142127108) is N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide.
What is the SMILES notation for N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide?
The canonical SMILES for N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide is C=C(N/C(=N/CCC)c1ccco1)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(C)cccc12.
What is the InChIKey of N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide?
The InChIKey is NTRACNMFBAXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-4-14-30-25(21-13-8-15-35-21)32-17(3)31-24-19-11-7-9-16(2)22(19)33-23(34-24)18-10-5-6-12-20(18)36-26(27,28)29/h5-13,15H,3-4,14H2,1-2H3,(H,30,32)(H,31,33,34).
What are the key properties of N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide?
N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide has a molecular weight of 495.51 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide is sourced from PubChem (CID 142127108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).