1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide

C18H19ClN6O4S — CID 134586844

IUPAC1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Oc2cc(CNc3ncc(Cl)cn3)nc(OC)n2)cc1
InChIInChI=1S/C18H19ClN6O4S/c1-20-30(26,27)11-12-3-5-15(6-4-12)29-16-7-14(24-18(25-16)28-2)10-23-17-21-8-13(19)9-22-17/h3-9,20H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyMFUFBJQEZFNJGZ-UHFFFAOYSA-N
MW450.91 g/mol
LogP2.38
Rot. Bonds9

About 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide

1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide (PubChem CID 134586844) has the molecular formula C18H19ClN6O4S and a molecular weight of 450.91 g/mol. Its IUPAC name is 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
PubChem CID134586844
Molecular FormulaC18H19ClN6O4S
Molecular Weight450.91 g/mol
Exact Mass450.09
IUPAC Name1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Oc2cc(CNc3ncc(Cl)cn3)nc(OC)n2)cc1
InChIInChI=1S/C18H19ClN6O4S/c1-20-30(26,27)11-12-3-5-15(6-4-12)29-16-7-14(24-18(25-16)28-2)10-23-17-21-8-13(19)9-22-17/h3-9,20H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyMFUFBJQEZFNJGZ-UHFFFAOYSA-N
XLogP2.38
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide (CID 134586844) is 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(Oc2cc(CNc3ncc(Cl)cn3)nc(OC)n2)cc1.
What is the InChIKey of 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide?
The InChIKey is MFUFBJQEZFNJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4S/c1-20-30(26,27)11-12-3-5-15(6-4-12)29-16-7-14(24-18(25-16)28-2)10-23-17-21-8-13(19)9-22-17/h3-9,20H,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide?
1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide has a molecular weight of 450.91 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134586844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).