2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

C21H19ClN4S — CID 91963841

IUPAC2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESCc1ccc(Nc2nc(NCCc3cccs3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C21H19ClN4S/c1-14-8-9-15(13-18(14)22)24-21-25-19-7-3-2-6-17(19)20(26-21)23-11-10-16-5-4-12-27-16/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyQWDVFLTTXDDWEK-UHFFFAOYSA-N
MW394.93 g/mol
LogP6.05
Rot. Bonds6

About 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine (PubChem CID 91963841) has the molecular formula C21H19ClN4S and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
PubChem CID91963841
Molecular FormulaC21H19ClN4S
Molecular Weight394.93 g/mol
Exact Mass394.10
IUPAC Name2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESCc1ccc(Nc2nc(NCCc3cccs3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C21H19ClN4S/c1-14-8-9-15(13-18(14)22)24-21-25-19-7-3-2-6-17(19)20(26-21)23-11-10-16-5-4-12-27-16/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyQWDVFLTTXDDWEK-UHFFFAOYSA-N
XLogP6.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963837
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963850
2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861431
2-N-(3-chlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963528
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
2-(3-chlorothiophen-2-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 91964585
4-N-(2-phenylethyl)-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963741
2-N-(4-fluorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963526
2-N-(2,5-dichlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963566
4-N-propyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91966295
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxyethyl)quinazoline-2,4-diamine
CID 91964049
4-N-[(2-methoxyphenyl)methyl]-2-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963356

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine (CID 91963841) is 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine is Cc1ccc(Nc2nc(NCCc3cccs3)c3ccccc3n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The InChIKey is QWDVFLTTXDDWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S/c1-14-8-9-15(13-18(14)22)24-21-25-19-7-3-2-6-17(19)20(26-21)23-11-10-16-5-4-12-27-16/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine has a molecular weight of 394.93 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 91963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).