N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C22H25ClN4O2S — CID 121453081

IUPACN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H25ClN4O2S/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(10-6-16)30(3,28)29/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyKRSFGGHKQWELHV-KPKJPENVSA-N
MW444.99 g/mol
LogP4.22
Rot. Bonds8

About N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453081) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453081
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H25ClN4O2S/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(10-6-16)30(3,28)29/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyKRSFGGHKQWELHV-KPKJPENVSA-N
XLogP4.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diaminopyrimidine derivative, 12a
CID 11430392
6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 25147772
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
N-(6-aminohexyl)-6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084394
N'-[2-(4-Chloro-phenyl)-quinazolin-4-yl]-N,N-dimethyl-propane-1,3-diamine
CID 1591099
N4-Benzyl-N2-(4-chlorophenyl)quinazoline-2,4-diamine
CID 2351737
2-N-(4-chloro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
CID 10384828
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178341
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylethanesulfonamide
CID 44129056
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129130
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N,N-diethylethanesulfonamide
CID 44129131

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453081) is N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KRSFGGHKQWELHV-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(10-6-16)30(3,28)29/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 444.99 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).