N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane

C24H27ClF4N4O — CID 144829268

IUPACN'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane
SMILESC=CCCN(CCNC)c1ncnc2cc(-c3ccccc3F)c(Cl)cc12.C=O.CC(F)(F)F
InChIInChI=1S/C21H22ClFN4.C2H3F3.CH2O/c1-3-4-10-27(11-9-24-2)21-17-12-18(22)16(13-20(17)25-14-26-21)15-7-5-6-8-19(15)23;1-2(3,4)5;1-2/h3,5-8,12-14,24H,1,4,9-11H2,2H3;1H3;1H2
InChIKeyHSUASUBODFTTAM-UHFFFAOYSA-N
MW498.95 g/mol
LogP6.07
Rot. Bonds8

About N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane

N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane (PubChem CID 144829268) has the molecular formula C24H27ClF4N4O and a molecular weight of 498.95 g/mol. Its IUPAC name is N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane
PubChem CID144829268
Molecular FormulaC24H27ClF4N4O
Molecular Weight498.95 g/mol
Exact Mass498.18
IUPAC NameN'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane
SMILESC=CCCN(CCNC)c1ncnc2cc(-c3ccccc3F)c(Cl)cc12.C=O.CC(F)(F)F
InChIInChI=1S/C21H22ClFN4.C2H3F3.CH2O/c1-3-4-10-27(11-9-24-2)21-17-12-18(22)16(13-20(17)25-14-26-21)15-7-5-6-8-19(15)23;1-2(3,4)5;1-2/h3,5-8,12-14,24H,1,4,9-11H2,2H3;1H3;1H2
InChIKeyHSUASUBODFTTAM-UHFFFAOYSA-N
XLogP6.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
1-[4-[(6-Aminoquinazolin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71764221
N4-[2-(2-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509542
N4-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122
N''-{6-chloro-2-[(E)-2-(4-fluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 90647152
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453039
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-diethylethane-1,2-diamine
CID 121453082
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453145
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-diethylpropane-1,3-diamine
CID 121453157

Frequently Asked Questions

What is the IUPAC name of N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane?
The IUPAC name of N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane (CID 144829268) is N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane.
What is the SMILES notation for N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane?
The canonical SMILES for N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane is C=CCCN(CCNC)c1ncnc2cc(-c3ccccc3F)c(Cl)cc12.C=O.CC(F)(F)F.
What is the InChIKey of N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane?
The InChIKey is HSUASUBODFTTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4.C2H3F3.CH2O/c1-3-4-10-27(11-9-24-2)21-17-12-18(22)16(13-20(17)25-14-26-21)15-7-5-6-8-19(15)23;1-2(3,4)5;1-2/h3,5-8,12-14,24H,1,4,9-11H2,2H3;1H3;1H2.
What are the key properties of N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane?
N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane has a molecular weight of 498.95 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane is sourced from PubChem (CID 144829268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).