2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

C21H18N4O2S — CID 91963850

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESc1csc(CCNc2nc(Nc3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-2-6-17-16(5-1)20(22-10-9-15-4-3-11-28-15)25-21(24-17)23-14-7-8-18-19(12-14)27-13-26-18/h1-8,11-12H,9-10,13H2,(H2,22,23,24,25)
InChIKeyKADAIXNHKRGNQS-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.82
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine (PubChem CID 91963850) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
PubChem CID91963850
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESc1csc(CCNc2nc(Nc3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-2-6-17-16(5-1)20(22-10-9-15-4-3-11-28-15)25-21(24-17)23-14-7-8-18-19(12-14)27-13-26-18/h1-8,11-12H,9-10,13H2,(H2,22,23,24,25)
InChIKeyKADAIXNHKRGNQS-UHFFFAOYSA-N
XLogP4.82
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963841
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-(3-chlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963528
4-N-[(2-methoxyphenyl)methyl]-2-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963356
6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 44968239
4-N-propyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91966295
4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]benzamide
CID 91963552
2-(3-chlorothiophen-2-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 91964585
N-(2-thiophen-2-ylethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 166632975
2-N-(2,5-dichlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963566

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine (CID 91963850) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine is c1csc(CCNc2nc(Nc3ccc4c(c3)OCO4)nc3ccccc23)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The InChIKey is KADAIXNHKRGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-2-6-17-16(5-1)20(22-10-9-15-4-3-11-28-15)25-21(24-17)23-14-7-8-18-19(12-14)27-13-26-18/h1-8,11-12H,9-10,13H2,(H2,22,23,24,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine has a molecular weight of 390.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 91963850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).