2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine

C23H20FN3OS — CID 4548366

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(SCc3ccccc3F)nc3ccccc23)cc1
InChIInChI=1S/C23H20FN3OS/c1-28-18-12-10-16(11-13-18)14-25-22-19-7-3-5-9-21(19)26-23(27-22)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3,(H,25,26,27)
InChIKeyIJWXNKBQTABQAW-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.68
Rot. Bonds7

About 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine

2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 4548366) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
PubChem CID4548366
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(SCc3ccccc3F)nc3ccccc23)cc1
InChIInChI=1S/C23H20FN3OS/c1-28-18-12-10-16(11-13-18)14-25-22-19-7-3-5-9-21(19)26-23(27-22)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3,(H,25,26,27)
InChIKeyIJWXNKBQTABQAW-UHFFFAOYSA-N
XLogP5.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
CID 6616450
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
CID 11653306
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 5142315
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007
2-benzyl-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 69221588
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-amine
CID 56969051
N-[(4-methoxyphenyl)methyl]-2-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 68518029

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine (CID 4548366) is 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine is COc1ccc(CNc2nc(SCc3ccccc3F)nc3ccccc23)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is IJWXNKBQTABQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-28-18-12-10-16(11-13-18)14-25-22-19-7-3-5-9-21(19)26-23(27-22)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3,(H,25,26,27).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine?
2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 405.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 4548366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).