4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine

C13H11ClN4S — CID 64589914

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCc3ccc(Cl)s3)c2c1
InChIInChI=1S/C13H11ClN4S/c14-12-4-2-9(19-12)6-16-13-10-5-8(15)1-3-11(10)17-7-18-13/h1-5,7H,6,15H2,(H,16,17,18)
InChIKeyVXTUHJBJPWPEHO-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.54
Rot. Bonds3

About 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine

4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine (PubChem CID 64589914) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine
PubChem CID64589914
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCc3ccc(Cl)s3)c2c1
InChIInChI=1S/C13H11ClN4S/c14-12-4-2-9(19-12)6-16-13-10-5-8(15)1-3-11(10)17-7-18-13/h1-5,7H,6,15H2,(H,16,17,18)
InChIKeyVXTUHJBJPWPEHO-UHFFFAOYSA-N
XLogP3.54
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,6-diamine
CID 106036887
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,7-diamine
CID 106036940
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methylquinazolin-4-amine
CID 112843876
4-N-[(5-chlorothiophen-2-yl)methyl]quinoline-4,7-diamine
CID 103001265
4-N-[(2-fluorophenyl)methyl]quinazoline-4,6-diamine
CID 64590253
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinazoline-4,6-diamine
CID 106369899
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
3-[(6-aminoquinazolin-4-yl)amino]propan-1-ol
CID 64587683
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
ethane;4-N-methylquinazoline-4,6-diamine
CID 91218753
4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
CID 65336460
4-[(6-aminoquinazolin-4-yl)amino]butanamide
CID 64589483

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine (CID 64589914) is 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCc3ccc(Cl)s3)c2c1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine?
The InChIKey is VXTUHJBJPWPEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-12-4-2-9(19-12)6-16-13-10-5-8(15)1-3-11(10)17-7-18-13/h1-5,7H,6,15H2,(H,16,17,18).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine?
4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine has a molecular weight of 290.78 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chlorothiophen-2-yl)methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 64589914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).