N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide

C12H23N5O3S — CID 106332310

IUPACN-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCCCNc1ncnc(NCCCNS(C)(=O)=O)c1OC
InChIInChI=1S/C12H23N5O3S/c1-4-6-13-11-10(20-2)12(16-9-15-11)14-7-5-8-17-21(3,18)19/h9,17H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyAVKAQUZKVIYJHA-UHFFFAOYSA-N
MW317.42 g/mol
LogP0.66
Rot. Bonds10

About N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide

N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide (PubChem CID 106332310) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
PubChem CID106332310
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC NameN-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCCCNc1ncnc(NCCCNS(C)(=O)=O)c1OC
InChIInChI=1S/C12H23N5O3S/c1-4-6-13-11-10(20-2)12(16-9-15-11)14-7-5-8-17-21(3,18)19/h9,17H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyAVKAQUZKVIYJHA-UHFFFAOYSA-N
XLogP0.66
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
N-ethyl-2-[[6-(ethylamino)-5-methoxypyrimidin-4-yl]amino]ethanesulfonamide
CID 106343448
5-methoxy-6-N-propyl-4-N-(2,3,3-trimethylbutyl)pyrimidine-4,6-diamine
CID 83146882
2-[2-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]ethoxy]acetamide
CID 106241876
5-methoxy-4-N-[(2-methylcyclopropyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 113464276
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
5-methoxy-4-N-(3-methylcyclobutyl)-6-N-propylpyrimidine-4,6-diamine
CID 113467587
N-[3-[[2-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332352
3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83180772
6-methoxy-7-methyl-4-[3-(sulfamoylamino)propylamino]quinazoline
CID 160601527
5-methoxy-6-[2-(2-methoxyethoxy)ethoxy]-N-propylpyrimidin-4-amine
CID 104568305
4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 114248141

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide (CID 106332310) is N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide is CCCNc1ncnc(NCCCNS(C)(=O)=O)c1OC.
What is the InChIKey of N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The InChIKey is AVKAQUZKVIYJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-4-6-13-11-10(20-2)12(16-9-15-11)14-7-5-8-17-21(3,18)19/h9,17H,4-8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide has a molecular weight of 317.42 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 106332310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).