N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

C18H20ClN7O3S — CID 134586875

IUPACN-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCN(C)c1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H20ClN7O3S/c1-26(2)18-23-14(11-22-17-20-9-12(19)10-21-17)8-16(24-18)29-15-6-4-13(5-7-15)25-30(3,27)28/h4-10,25H,11H2,1-3H3,(H,20,21,22)
InChIKeyGCOBGFJUMJZTOR-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.76
Rot. Bonds8

About N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 134586875) has the molecular formula C18H20ClN7O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
PubChem CID134586875
Molecular FormulaC18H20ClN7O3S
Molecular Weight449.92 g/mol
Exact Mass449.10
IUPAC NameN-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCN(C)c1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H20ClN7O3S/c1-26(2)18-23-14(11-22-17-20-9-12(19)10-21-17)8-16(24-18)29-15-6-4-13(5-7-15)25-30(3,27)28/h4-10,25H,11H2,1-3H3,(H,20,21,22)
InChIKeyGCOBGFJUMJZTOR-UHFFFAOYSA-N
XLogP2.76
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide with MolForge

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Related Compounds

1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 134586844
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
CID 160542017
N-[4-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 17283107
[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 134598594
N-[4-[[4-(aminomethyl)-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 135305160
[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 134586866
[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol
CID 146590139
N-[4-[(4-cyano-2-pyridinyl)oxy]phenyl]methanesulfonamide
CID 158179549
N-[4-[2-[(6,7-dichloroquinoxalin-2-yl)amino]ethoxy]phenyl]methanesulfonamide
CID 133463157
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122313454
N-[2-[4-[6-chloro-2-(4-methoxy-N-methylanilino)pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
CID 146540600

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (CID 134586875) is N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is CN(C)c1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(NS(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The InChIKey is GCOBGFJUMJZTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3S/c1-26(2)18-23-14(11-22-17-20-9-12(19)10-21-17)8-16(24-18)29-15-6-4-13(5-7-15)25-30(3,27)28/h4-10,25H,11H2,1-3H3,(H,20,21,22).
What are the key properties of N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide has a molecular weight of 449.92 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 134586875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).