N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide

C22H24Cl2N6 — CID 173480564

IUPACN'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide
SMILESCNC=C/C(N)=N\CCCCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C22H24Cl2N6/c1-26-13-10-20(25)27-11-4-5-12-28-21-17-6-2-3-7-19(17)29-22(30-21)16-9-8-15(23)14-18(16)24/h2-3,6-10,13-14,26H,4-5,11-12H2,1H3,(H2,25,27)(H,28,29,30)
InChIKeyGDEHKAZIWKZIEV-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.89
Rot. Bonds9

About N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide

N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide (PubChem CID 173480564) has the molecular formula C22H24Cl2N6 and a molecular weight of 443.38 g/mol. Its IUPAC name is N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide.

Molecular Properties

Compound NameN'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide
PubChem CID173480564
Molecular FormulaC22H24Cl2N6
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC NameN'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide
SMILESCNC=C/C(N)=N\CCCCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C22H24Cl2N6/c1-26-13-10-20(25)27-11-4-5-12-28-21-17-6-2-3-7-19(17)29-22(30-21)16-9-8-15(23)14-18(16)24/h2-3,6-10,13-14,26H,4-5,11-12H2,1H3,(H2,25,27)(H,28,29,30)
InChIKeyGDEHKAZIWKZIEV-UHFFFAOYSA-N
XLogP4.89
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide?
The IUPAC name of N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide (CID 173480564) is N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide.
What is the SMILES notation for N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide?
The canonical SMILES for N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide is CNC=C/C(N)=N\CCCCNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12.
What is the InChIKey of N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide?
The InChIKey is GDEHKAZIWKZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6/c1-26-13-10-20(25)27-11-4-5-12-28-21-17-6-2-3-7-19(17)29-22(30-21)16-9-8-15(23)14-18(16)24/h2-3,6-10,13-14,26H,4-5,11-12H2,1H3,(H2,25,27)(H,28,29,30).
What are the key properties of N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide?
N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide has a molecular weight of 443.38 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]butyl]-3-(methylamino)prop-2-enimidamide is sourced from PubChem (CID 173480564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).