N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine

C20H28ClN5 — CID 143957753

IUPACN-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
SMILESCCC(C)=C1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)N1N=C(C)C
InChIInChI=1S/C20H28ClN5/c1-6-15(4)19-17-8-7-16(21)13-18(17)22-20(26(19)23-14(2)3)25-11-9-24(5)10-12-25/h7-8,13H,6,9-12H2,1-5H3
InChIKeyCLIZANPBPWUKCA-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.43
Rot. Bonds2

About N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine

N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine (PubChem CID 143957753) has the molecular formula C20H28ClN5 and a molecular weight of 373.93 g/mol. Its IUPAC name is N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
PubChem CID143957753
Molecular FormulaC20H28ClN5
Molecular Weight373.93 g/mol
Exact Mass373.20
IUPAC NameN-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
SMILESCCC(C)=C1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)N1N=C(C)C
InChIInChI=1S/C20H28ClN5/c1-6-15(4)19-17-8-7-16(21)13-18(17)22-20(26(19)23-14(2)3)25-11-9-24(5)10-12-25/h7-8,13H,6,9-12H2,1-5H3
InChIKeyCLIZANPBPWUKCA-UHFFFAOYSA-N
XLogP4.43
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine with MolForge

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Related Compounds

N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
CID 123613136
N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]propan-2-imine
CID 88906086
(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
CID 88906226
N-[7-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]propan-2-imine
CID 88906137
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135570620
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
CID 10904166
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
CID 135759106
1-(5-chloro-2-thiophen-2-ylphenyl)-4-methylpiperazine
CID 173148165
CID 159628919
CID 159628919
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
CID 57326790

Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The IUPAC name of N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine (CID 143957753) is N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine.
What is the SMILES notation for N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The canonical SMILES for N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine is CCC(C)=C1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)N1N=C(C)C.
What is the InChIKey of N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The InChIKey is CLIZANPBPWUKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5/c1-6-15(4)19-17-8-7-16(21)13-18(17)22-20(26(19)23-14(2)3)25-11-9-24(5)10-12-25/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine has a molecular weight of 373.93 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine is sourced from PubChem (CID 143957753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).