N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide

C12H22N4O3S — CID 115974608

IUPACN-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCOc1ccnc(NCCCN(CC)S(C)(=O)=O)n1
InChIInChI=1S/C12H22N4O3S/c1-4-16(20(3,17)18)10-6-8-13-12-14-9-7-11(15-12)19-5-2/h7,9H,4-6,8,10H2,1-3H3,(H,13,14,15)
InChIKeyWEUPBHVPWHMTKX-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.96
Rot. Bonds9

About N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 115974608) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID115974608
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC NameN-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCOc1ccnc(NCCCN(CC)S(C)(=O)=O)n1
InChIInChI=1S/C12H22N4O3S/c1-4-16(20(3,17)18)10-6-8-13-12-14-9-7-11(15-12)19-5-2/h7,9H,4-6,8,10H2,1-3H3,(H,13,14,15)
InChIKeyWEUPBHVPWHMTKX-UHFFFAOYSA-N
XLogP0.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 115974608) is N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide is CCOc1ccnc(NCCCN(CC)S(C)(=O)=O)n1.
What is the InChIKey of N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is WEUPBHVPWHMTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-16(20(3,17)18)10-6-8-13-12-14-9-7-11(15-12)19-5-2/h7,9H,4-6,8,10H2,1-3H3,(H,13,14,15).
What are the key properties of N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 115974608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).