4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine

C13H11BrN4S — CID 65336460

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
SMILESNc1ccc2c(NCc3cc(Br)cs3)ncnc2c1
InChIInChI=1S/C13H11BrN4S/c14-8-3-10(19-6-8)5-16-13-11-2-1-9(15)4-12(11)17-7-18-13/h1-4,6-7H,5,15H2,(H,16,17,18)
InChIKeyKZKUAIMBHGBOEV-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.65
Rot. Bonds3

About 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine

4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine (PubChem CID 65336460) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
PubChem CID65336460
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
SMILESNc1ccc2c(NCc3cc(Br)cs3)ncnc2c1
InChIInChI=1S/C13H11BrN4S/c14-8-3-10(19-6-8)5-16-13-11-2-1-9(15)4-12(11)17-7-18-13/h1-4,6-7H,5,15H2,(H,16,17,18)
InChIKeyKZKUAIMBHGBOEV-UHFFFAOYSA-N
XLogP3.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,2-oxazol-5-ylmethyl)quinazoline-4,7-diamine
CID 106414475
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazoline-4,7-diamine
CID 65336736
4-N-[(2-methylphenyl)methyl]quinazoline-4,7-diamine
CID 65336916
4-N-thiophen-3-ylquinazoline-4,7-diamine
CID 66352541
2-N-[(4-bromothiophen-2-yl)methyl]-6-chloropyridine-2,3-diamine
CID 115474210
3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984548
4-N-[(4-methyl-3-pyridinyl)methyl]quinazoline-4,7-diamine
CID 114954524
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,7-diamine
CID 106036940
1-N-[(4-bromothiophen-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 66095012
4-N-(2,3,3-trimethylbutyl)quinazoline-4,7-diamine
CID 83142240
4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]quinazoline-4,7-diamine
CID 79353456
4-N-(2-methoxy-2-methylpropyl)quinazoline-4,7-diamine
CID 104758827

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine (CID 65336460) is 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine is Nc1ccc2c(NCc3cc(Br)cs3)ncnc2c1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine?
The InChIKey is KZKUAIMBHGBOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-8-3-10(19-6-8)5-16-13-11-2-1-9(15)4-12(11)17-7-18-13/h1-4,6-7H,5,15H2,(H,16,17,18).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine has a molecular weight of 335.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine is sourced from PubChem (CID 65336460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).