6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine

C22H26ClF3N4 — CID 155728924

IUPAC6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine
SMILESC/C=C(\C=N\C(=C\CCC)C(F)(F)F)[C@@H](C)Nc1ncnc2cc(CC)c(Cl)cc12
InChIInChI=1S/C22H26ClF3N4/c1-5-8-9-20(22(24,25)26)27-12-16(7-3)14(4)30-21-17-11-18(23)15(6-2)10-19(17)28-13-29-21/h7,9-14H,5-6,8H2,1-4H3,(H,28,29,30)/b16-7+,20-9+,27-12+/t14-/m1/s1
InChIKeyQDELBEMGBHXLFK-LXTUZQRJSA-N
MW438.93 g/mol
LogP6.91
Rot. Bonds8

About 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine

6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine (PubChem CID 155728924) has the molecular formula C22H26ClF3N4 and a molecular weight of 438.93 g/mol. Its IUPAC name is 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine
PubChem CID155728924
Molecular FormulaC22H26ClF3N4
Molecular Weight438.93 g/mol
Exact Mass438.18
IUPAC Name6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine
SMILESC/C=C(\C=N\C(=C\CCC)C(F)(F)F)[C@@H](C)Nc1ncnc2cc(CC)c(Cl)cc12
InChIInChI=1S/C22H26ClF3N4/c1-5-8-9-20(22(24,25)26)27-12-16(7-3)14(4)30-21-17-11-18(23)15(6-2)10-19(17)28-13-29-21/h7,9-14H,5-6,8H2,1-4H3,(H,28,29,30)/b16-7+,20-9+,27-12+/t14-/m1/s1
InChIKeyQDELBEMGBHXLFK-LXTUZQRJSA-N
XLogP6.91
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(6-aminohexyl)-6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084394
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-amine
CID 21100436
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
1-[4-[(6-Aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71764221
6-[(4-Chloro-2-methylanilino)methyl]-2,4-diaminoquinazoline
CID 457369
N4-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509542
N4-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
N4-[2-(4-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509544
5-chloro-6-ethyl-N-[1-(2-quinolyl)ethyl]pyrimidin-4-amine
CID 16076200
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine?
The IUPAC name of 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine (CID 155728924) is 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine is C/C=C(\C=N\C(=C\CCC)C(F)(F)F)[C@@H](C)Nc1ncnc2cc(CC)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine?
The InChIKey is QDELBEMGBHXLFK-LXTUZQRJSA-N. The full InChI is InChI=1S/C22H26ClF3N4/c1-5-8-9-20(22(24,25)26)27-12-16(7-3)14(4)30-21-17-11-18(23)15(6-2)10-19(17)28-13-29-21/h7,9-14H,5-6,8H2,1-4H3,(H,28,29,30)/b16-7+,20-9+,27-12+/t14-/m1/s1.
What are the key properties of 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine?
6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine has a molecular weight of 438.93 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine is sourced from PubChem (CID 155728924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).