2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile

C18H16N4OS — CID 6616450

IUPAC2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(CNc2nc(SCC#N)nc3ccccc23)cc1
InChIInChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)12-20-17-15-4-2-3-5-16(15)21-18(22-17)24-11-10-19/h2-9H,11-12H2,1H3,(H,20,21,22)
InChIKeyXFDBNCLQECHMFU-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile

2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile (PubChem CID 6616450) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
PubChem CID6616450
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(CNc2nc(SCC#N)nc3ccccc23)cc1
InChIInChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)12-20-17-15-4-2-3-5-16(15)21-18(22-17)24-11-10-19/h2-9H,11-12H2,1H3,(H,20,21,22)
InChIKeyXFDBNCLQECHMFU-UHFFFAOYSA-N
XLogP3.87
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 4548366
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
CID 11653306
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
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-[(4-methoxyphenyl)methyl]-2-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 68518029
3-[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methylamino]propan-1-ol
CID 68519751
N-benzyl-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012925
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile (CID 6616450) is 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile is COc1ccc(CNc2nc(SCC#N)nc3ccccc23)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile?
The InChIKey is XFDBNCLQECHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)12-20-17-15-4-2-3-5-16(15)21-18(22-17)24-11-10-19/h2-9H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile?
2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 6616450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).