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

C22H25N5O5S — CID 168510406

IUPACN-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
SMILESCC/C=C/CCOc1nc(-c2ncccn2)nc(NS(C)(=O)=O)c1Oc1ccccc1OC
InChIInChI=1S/C22H25N5O5S/c1-4-5-6-9-15-31-22-18(32-17-12-8-7-11-16(17)30-2)19(27-33(3,28)29)25-21(26-22)20-23-13-10-14-24-20/h5-8,10-14H,4,9,15H2,1-3H3,(H,25,26,27)/b6-5+
InChIKeyBXHYHRDLJMOJCV-AATRIKPKSA-N
MW471.54 g/mol
LogP3.84
Rot. Bonds11

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

N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide (PubChem CID 168510406) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
PubChem CID168510406
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide
SMILESCC/C=C/CCOc1nc(-c2ncccn2)nc(NS(C)(=O)=O)c1Oc1ccccc1OC
InChIInChI=1S/C22H25N5O5S/c1-4-5-6-9-15-31-22-18(32-17-12-8-7-11-16(17)30-2)19(27-33(3,28)29)25-21(26-22)20-23-13-10-14-24-20/h5-8,10-14H,4,9,15H2,1-3H3,(H,25,26,27)/b6-5+
InChIKeyBXHYHRDLJMOJCV-AATRIKPKSA-N
XLogP3.84
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide (CID 168510406) is N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide is CC/C=C/CCOc1nc(-c2ncccn2)nc(NS(C)(=O)=O)c1Oc1ccccc1OC.
What is the InChIKey of N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
The InChIKey is BXHYHRDLJMOJCV-AATRIKPKSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-4-5-6-9-15-31-22-18(32-17-12-8-7-11-16(17)30-2)19(27-33(3,28)29)25-21(26-22)20-23-13-10-14-24-20/h5-8,10-14H,4,9,15H2,1-3H3,(H,25,26,27)/b6-5+.
What are the key properties of N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide?
N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-hex-3-enoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 168510406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).