2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one

C20H21Cl2N3O2S — CID 136902475

IUPAC2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)N(CCS(=O)c1cc(Cl)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25(9-10-28(27)18-11-14(21)7-8-16(18)22)12-19-23-17-6-4-3-5-15(17)20(26)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24,26)
InChIKeyJMWUSBGZDHCKKU-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.25
Rot. Bonds7

About 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one

2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one (PubChem CID 136902475) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
PubChem CID136902475
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
SMILESCC(C)N(CCS(=O)c1cc(Cl)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25(9-10-28(27)18-11-14(21)7-8-16(18)22)12-19-23-17-6-4-3-5-15(17)20(26)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24,26)
InChIKeyJMWUSBGZDHCKKU-UHFFFAOYSA-N
XLogP4.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[2-aminoethyl(butan-2-yl)amino]methyl]-3H-quinazolin-4-one
CID 137062638
2-[[(3,5-difluoro-4-pyridinyl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one
CID 138027653
N-(2,4-dichlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135462208
5-chloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 137314516
2-[[(3-methylpyrrolidin-3-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137133495
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-(4-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962144
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735208

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one (CID 136902475) is 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one is CC(C)N(CCS(=O)c1cc(Cl)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is JMWUSBGZDHCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-13(2)25(9-10-28(27)18-11-14(21)7-8-16(18)22)12-19-23-17-6-4-3-5-15(17)20(26)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one?
2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 438.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichlorophenyl)sulfinylethyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136902475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).