N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C19H21BrN4S — CID 121453148

IUPACN-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Br)cc12
InChIInChI=1S/C19H21BrN4S/c1-24(2)11-4-10-21-19-16-13-14(20)6-8-17(16)22-18(23-19)9-7-15-5-3-12-25-15/h3,5-9,12-13H,4,10-11H2,1-2H3,(H,21,22,23)/b9-7+
InChIKeyFVDNFHPDKWNUIF-VQHVLOKHSA-N
MW417.38 g/mol
LogP4.99
Rot. Bonds7

About N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453148) has the molecular formula C19H21BrN4S and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453148
Molecular FormulaC19H21BrN4S
Molecular Weight417.38 g/mol
Exact Mass416.07
IUPAC NameN-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Br)cc12
InChIInChI=1S/C19H21BrN4S/c1-24(2)11-4-10-21-19-16-13-14(20)6-8-17(16)22-18(23-19)9-7-15-5-3-12-25-15/h3,5-9,12-13H,4,10-11H2,1-2H3,(H,21,22,23)/b9-7+
InChIKeyFVDNFHPDKWNUIF-VQHVLOKHSA-N
XLogP4.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453148) is N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FVDNFHPDKWNUIF-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H21BrN4S/c1-24(2)11-4-10-21-19-16-13-14(20)6-8-17(16)22-18(23-19)9-7-15-5-3-12-25-15/h3,5-9,12-13H,4,10-11H2,1-2H3,(H,21,22,23)/b9-7+.
What are the key properties of N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 417.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).