N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide

C15H15ClN4O2S — CID 88919509

IUPACN-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
SMILESCCc1ncnc(Cl)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1
InChIInChI=1S/C15H15ClN4O2S/c1-4-13-12(15(16)19-9-18-13)6-5-11-7-14(10(2)17-8-11)20-23(3,21)22/h7-9,20H,4H2,1-3H3
InChIKeyBQQQFGGNVPAJGS-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.17
Rot. Bonds3

About N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide

N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide (PubChem CID 88919509) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
PubChem CID88919509
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC NameN-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
SMILESCCc1ncnc(Cl)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1
InChIInChI=1S/C15H15ClN4O2S/c1-4-13-12(15(16)19-9-18-13)6-5-11-7-14(10(2)17-8-11)20-23(3,21)22/h7-9,20H,4H2,1-3H3
InChIKeyBQQQFGGNVPAJGS-UHFFFAOYSA-N
XLogP2.17
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide (CID 88919509) is N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide is CCc1ncnc(Cl)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide?
The InChIKey is BQQQFGGNVPAJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-4-13-12(15(16)19-9-18-13)6-5-11-7-14(10(2)17-8-11)20-23(3,21)22/h7-9,20H,4H2,1-3H3.
What are the key properties of N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide?
N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide has a molecular weight of 350.83 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 88919509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).