N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide

C11H19ClN4O2S — CID 114156504

IUPACN-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1nc(Cl)ncc1C)S(C)(=O)=O
InChIInChI=1S/C11H19ClN4O2S/c1-4-16(19(3,17)18)7-5-6-13-10-9(2)8-14-11(12)15-10/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyFCQLDVRLWMMNHK-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.52
Rot. Bonds7

About N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 114156504) has the molecular formula C11H19ClN4O2S and a molecular weight of 306.82 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID114156504
Molecular FormulaC11H19ClN4O2S
Molecular Weight306.82 g/mol
Exact Mass306.09
IUPAC NameN-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1nc(Cl)ncc1C)S(C)(=O)=O
InChIInChI=1S/C11H19ClN4O2S/c1-4-16(19(3,17)18)7-5-6-13-10-9(2)8-14-11(12)15-10/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyFCQLDVRLWMMNHK-UHFFFAOYSA-N
XLogP1.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 114156504) is N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNc1nc(Cl)ncc1C)S(C)(=O)=O.
What is the InChIKey of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is FCQLDVRLWMMNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O2S/c1-4-16(19(3,17)18)7-5-6-13-10-9(2)8-14-11(12)15-10/h8H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 306.82 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 114156504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).