N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide

C22H21N7O6S — CID 71455061

IUPACN-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIInChI=1S/C22H21N7O6S/c1-32-15-7-3-4-8-16(15)35-17-18(29-36(2,30)31)27-20(19-23-9-5-10-24-19)28-21(17)33-13-14-34-22-25-11-6-12-26-22/h3-12H,13-14H2,1-2H3,(H,27,28,29)
InChIKeySNBHOBPELVBJFV-UHFFFAOYSA-N
MW511.52 g/mol
LogP2.35
Rot. Bonds11

About N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide

N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide (PubChem CID 71455061) has the molecular formula C22H21N7O6S and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide
PubChem CID71455061
Molecular FormulaC22H21N7O6S
Molecular Weight511.52 g/mol
Exact Mass511.13
IUPAC NameN-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIInChI=1S/C22H21N7O6S/c1-32-15-7-3-4-8-16(15)35-17-18(29-36(2,30)31)27-20(19-23-9-5-10-24-19)28-21(17)33-13-14-34-22-25-11-6-12-26-22/h3-12H,13-14H2,1-2H3,(H,27,28,29)
InChIKeySNBHOBPELVBJFV-UHFFFAOYSA-N
XLogP2.35
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide (CID 71455061) is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide is COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide?
The InChIKey is SNBHOBPELVBJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O6S/c1-32-15-7-3-4-8-16(15)35-17-18(29-36(2,30)31)27-20(19-23-9-5-10-24-19)28-21(17)33-13-14-34-22-25-11-6-12-26-22/h3-12H,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide?
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide has a molecular weight of 511.52 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 71455061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).