N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide

C12H22N4O3S — CID 106337209

IUPACN-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide
SMILESCCCOc1cc(C)nc(NCCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H22N4O3S/c1-4-8-19-11-9-10(2)15-12(16-11)13-6-5-7-14-20(3,17)18/h9,14H,4-8H2,1-3H3,(H,13,15,16)
InChIKeyCIVSCVCLFAWBHS-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.93
Rot. Bonds9

About N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide

N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide (PubChem CID 106337209) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide
PubChem CID106337209
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC NameN-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide
SMILESCCCOc1cc(C)nc(NCCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H22N4O3S/c1-4-8-19-11-9-10(2)15-12(16-11)13-6-5-7-14-20(3,17)18/h9,14H,4-8H2,1-3H3,(H,13,15,16)
InChIKeyCIVSCVCLFAWBHS-UHFFFAOYSA-N
XLogP0.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-methyl-6-propoxypyrimidin-2-amine
CID 112637799
N-(3-methoxypropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112636619
4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
CID 112634344
4-methyl-6-propoxy-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 115975022
N-[3-(2-aminoethoxy)propyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 106308368
4-methyl-6-octoxy-N-propylpyrimidin-2-amine
CID 80862007
2-methyl-1-N-(4-methyl-6-propoxypyrimidin-2-yl)propane-1,2-diamine
CID 112635096
N-[3-[(4-hydrazinyl-6-propoxy-1,3,5-triazin-2-yl)amino]propyl]methanesulfonamide
CID 106332444
4-(2-methoxyethoxy)-6-methyl-N-propylpyrimidin-2-amine
CID 80858368
4-methyl-N-(2-phenylsulfanylethyl)-6-propoxypyrimidin-2-amine
CID 115974555
4-methyl-N-prop-2-enyl-6-propoxypyrimidin-2-amine
CID 112637443
N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-6-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 115974987

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide (CID 106337209) is N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide is CCCOc1cc(C)nc(NCCCNS(C)(=O)=O)n1.
What is the InChIKey of N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide?
The InChIKey is CIVSCVCLFAWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-8-19-11-9-10(2)15-12(16-11)13-6-5-7-14-20(3,17)18/h9,14H,4-8H2,1-3H3,(H,13,15,16).
What are the key properties of N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide?
N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 106337209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).