N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide

C21H25N5O5S — CID 168510405

IUPACN-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCC(C)C
InChIInChI=1S/C21H25N5O5S/c1-14(2)10-13-30-21-17(31-16-9-6-5-8-15(16)29-3)18(26-32(4,27)28)24-20(25-21)19-22-11-7-12-23-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,25,26)
InChIKeyYXFGTVYULLXKKL-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.53
Rot. Bonds10

About N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide

N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide (PubChem CID 168510405) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
PubChem CID168510405
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCC(C)C
InChIInChI=1S/C21H25N5O5S/c1-14(2)10-13-30-21-17(31-16-9-6-5-8-15(16)29-3)18(26-32(4,27)28)24-20(25-21)19-22-11-7-12-23-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,25,26)
InChIKeyYXFGTVYULLXKKL-UHFFFAOYSA-N
XLogP3.53
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide (CID 168510405) is N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide is COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCC(C)C.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The InChIKey is YXFGTVYULLXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14(2)10-13-30-21-17(31-16-9-6-5-8-15(16)29-3)18(26-32(4,27)28)24-20(25-21)19-22-11-7-12-23-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,25,26).
What are the key properties of N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-6-(3-methylbutoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 168510405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).