N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide

C21H18Cl2N6O3S — CID 118493650

IUPACN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
SMILESCC(Nc1nc(Cl)ncc1NS(C)(=O)=O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18Cl2N6O3S/c1-12(25-18-16(28-33(2,31)32)11-24-21(23)27-18)19-26-15-10-6-9-14(22)17(15)20(30)29(19)13-7-4-3-5-8-13/h3-12,28H,1-2H3,(H,24,25,27)
InChIKeySPKXMJZAACVXOA-UHFFFAOYSA-N
MW505.39 g/mol
LogP4.03
Rot. Bonds6

About N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide

N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide (PubChem CID 118493650) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
PubChem CID118493650
Molecular FormulaC21H18Cl2N6O3S
Molecular Weight505.39 g/mol
Exact Mass504.05
IUPAC NameN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
SMILESCC(Nc1nc(Cl)ncc1NS(C)(=O)=O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18Cl2N6O3S/c1-12(25-18-16(28-33(2,31)32)11-24-21(23)27-18)19-26-15-10-6-9-14(22)17(15)20(30)29(19)13-7-4-3-5-8-13/h3-12,28H,1-2H3,(H,24,25,27)
InChIKeySPKXMJZAACVXOA-UHFFFAOYSA-N
XLogP4.03
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide with MolForge

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Related Compounds

5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide
CID 118493659
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
N-[3-[2-amino-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]-4-methylphenyl]methanesulfonamide
CID 118493669
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 118493858
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide (CID 118493650) is N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide is CC(Nc1nc(Cl)ncc1NS(C)(=O)=O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide?
The InChIKey is SPKXMJZAACVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c1-12(25-18-16(28-33(2,31)32)11-24-21(23)27-18)19-26-15-10-6-9-14(22)17(15)20(30)29(19)13-7-4-3-5-8-13/h3-12,28H,1-2H3,(H,24,25,27).
What are the key properties of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide?
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide has a molecular weight of 505.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide is sourced from PubChem (CID 118493650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).