2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine

C21H20N4O2S — CID 91963577

IUPAC2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C21H20N4O2S/c1-26-14-9-10-18(19(12-14)27-2)24-21-23-17-8-4-3-7-16(17)20(25-21)22-13-15-6-5-11-28-15/h3-12H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyDKIFTVQFMMWMKU-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.06
Rot. Bonds7

About 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine

2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 91963577) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID91963577
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C21H20N4O2S/c1-26-14-9-10-18(19(12-14)27-2)24-21-23-17-8-4-3-7-16(17)20(25-21)22-13-15-6-5-11-28-15/h3-12H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyDKIFTVQFMMWMKU-UHFFFAOYSA-N
XLogP5.06
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[(2-methoxyphenyl)methyl]-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963631
2-N-[2-(4-methoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963642
3-[[2-(2,4-dimethoxyanilino)quinazolin-4-yl]amino]propan-1-ol;hydrochloride
CID 52995704
2-N-(2,5-dichlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963566
4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol
CID 91963559
2-N-ethyl-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 80776181
4-N-[(2-methoxyphenyl)methyl]-2-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963356
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
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 91963614
N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964417
4-N-propyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91966295

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine (CID 91963577) is 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine is COc1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is DKIFTVQFMMWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-26-14-9-10-18(19(12-14)27-2)24-21-23-17-8-4-3-7-16(17)20(25-21)22-13-15-6-5-11-28-15/h3-12H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 392.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 91963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).