N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine

C21H31N5 — CID 123613136

IUPACN-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
SMILESCCC(C)=C1c2cc(C)ccc2N=C(N2CCN(C)CC2)N1N=C(C)C
InChIInChI=1S/C21H31N5/c1-7-17(5)20-18-14-16(4)8-9-19(18)22-21(26(20)23-15(2)3)25-12-10-24(6)11-13-25/h8-9,14H,7,10-13H2,1-6H3
InChIKeyZFXPRQWKMBKGCP-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.08
Rot. Bonds2

About N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine

N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine (PubChem CID 123613136) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
PubChem CID123613136
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
SMILESCCC(C)=C1c2cc(C)ccc2N=C(N2CCN(C)CC2)N1N=C(C)C
InChIInChI=1S/C21H31N5/c1-7-17(5)20-18-14-16(4)8-9-19(18)22-21(26(20)23-15(2)3)25-12-10-24(6)11-13-25/h8-9,14H,7,10-13H2,1-6H3
InChIKeyZFXPRQWKMBKGCP-UHFFFAOYSA-N
XLogP4.08
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.08
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-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine with MolForge

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Related Compounds

N-[4-butan-2-ylidene-7-chloro-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine
CID 143957753
N-[7-fluoro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]propan-2-imine
CID 88906137
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
1-(2-ethyl-4-methylphenyl)-4-methylpiperazine
CID 70652133
[4-methyl-2-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 62308620
(E)-N-[6-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-4H-quinazolin-3-yl]-1-phenylpropan-2-imine
CID 88906226
but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 70600715
2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 54487791
1-ethyl-3-methyl-6-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-2H-pyridazino[1,6-c]quinazoline
CID 143957300
N-(6-ethenyl-4-methyl-2-piperazin-1-yl-4H-quinazolin-3-yl)propan-2-imine
CID 88906184
1-methyl-4-(4-methyl-2-prop-1-en-2-ylphenyl)-1,4-diazepane
CID 134507640
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247

Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The IUPAC name of N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine (CID 123613136) is N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine.
What is the SMILES notation for N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The canonical SMILES for N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine is CCC(C)=C1c2cc(C)ccc2N=C(N2CCN(C)CC2)N1N=C(C)C.
What is the InChIKey of N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
The InChIKey is ZFXPRQWKMBKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-7-17(5)20-18-14-16(4)8-9-19(18)22-21(26(20)23-15(2)3)25-12-10-24(6)11-13-25/h8-9,14H,7,10-13H2,1-6H3.
What are the key properties of N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine?
N-[4-butan-2-ylidene-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine has a molecular weight of 353.51 g/mol, XLogP of 4.08, 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-6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-3-yl]propan-2-imine is sourced from PubChem (CID 123613136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).