(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine

C25H27F3N4O — CID 142126246

IUPAC(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine
SMILESC=C(/C=C(/C)NCCC)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(CC)cccc12
InChIInChI=1S/C25H27F3N4O/c1-5-14-29-16(3)15-17(4)30-24-20-12-9-10-18(6-2)22(20)31-23(32-24)19-11-7-8-13-21(19)33-25(26,27)28/h7-13,15,29H,4-6,14H2,1-3H3,(H,30,31,32)/b16-15-
InChIKeyHIYAKJGHBWAOFV-NXVVXOECSA-N
MW456.51 g/mol
LogP6.59
Rot. Bonds9

About (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine

(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine (PubChem CID 142126246) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine
PubChem CID142126246
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine
SMILESC=C(/C=C(/C)NCCC)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(CC)cccc12
InChIInChI=1S/C25H27F3N4O/c1-5-14-29-16(3)15-17(4)30-24-20-12-9-10-18(6-2)22(20)31-23(32-24)19-11-7-8-13-21(19)33-25(26,27)28/h7-13,15,29H,4-6,14H2,1-3H3,(H,30,31,32)/b16-15-
InChIKeyHIYAKJGHBWAOFV-NXVVXOECSA-N
XLogP6.59
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 152915400
N-[1-[[8-methyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]amino]ethenyl]-N'-propylfuran-2-carboximidamide
CID 142127108
8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane
CID 142128297
[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol
CID 142163876
2-[methyl-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]-N-propylacetamide
CID 24566510
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
2-ethyl-N-propyl-8-(trifluoromethoxy)quinolin-4-amine
CID 63480702
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
[5,6-dimethyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-yl]hydrazine
CID 62251303
[6-ethyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-yl]hydrazine
CID 62250732
4-chloro-5-ethyl-6-methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidine
CID 61000690
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine?
The IUPAC name of (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine (CID 142126246) is (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine.
What is the SMILES notation for (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine?
The canonical SMILES for (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine is C=C(/C=C(/C)NCCC)Nc1nc(-c2ccccc2OC(F)(F)F)nc2c(CC)cccc12.
What is the InChIKey of (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine?
The InChIKey is HIYAKJGHBWAOFV-NXVVXOECSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-5-14-29-16(3)15-17(4)30-24-20-12-9-10-18(6-2)22(20)31-23(32-24)19-11-7-8-13-21(19)33-25(26,27)28/h7-13,15,29H,4-6,14H2,1-3H3,(H,30,31,32)/b16-15-.
What are the key properties of (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine?
(3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine has a molecular weight of 456.51 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-[8-ethyl-2-[2-(trifluoromethoxy)phenyl]quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine is sourced from PubChem (CID 142126246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).