3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C14H26N4O2S — CID 106311652

IUPAC3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1cc(NCCSCCCO)nc(COC)n1
InChIInChI=1S/C14H26N4O2S/c1-3-5-15-12-10-13(18-14(17-12)11-20-2)16-6-9-21-8-4-7-19/h10,19H,3-9,11H2,1-2H3,(H2,15,16,17,18)
InChIKeyGVYAVYWYGQKBSU-UHFFFAOYSA-N
MW314.46 g/mol
LogP1.97
Rot. Bonds12

About 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311652) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311652
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1cc(NCCSCCCO)nc(COC)n1
InChIInChI=1S/C14H26N4O2S/c1-3-5-15-12-10-13(18-14(17-12)11-20-2)16-6-9-21-8-4-7-19/h10,19H,3-9,11H2,1-2H3,(H2,15,16,17,18)
InChIKeyGVYAVYWYGQKBSU-UHFFFAOYSA-N
XLogP1.97
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.97
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

3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311799
3-[2-[[6-hydrazinyl-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311903
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792
2-(methoxymethyl)-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 106433968
3-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]-3-methylpentan-1-ol
CID 106179082
4-methoxy-3-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 106163010
5-[[2-(ethoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324083
6-(2-methoxyethylsulfanyl)-2-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 113401713
2-(methoxymethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 62190414
4-N-(3,3-dimethylbutan-2-yl)-2-(methoxymethyl)-6-N-propylpyrimidine-4,6-diamine
CID 104830551
3-[[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137939

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311652) is 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCCNc1cc(NCCSCCCO)nc(COC)n1.
What is the InChIKey of 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is GVYAVYWYGQKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-3-5-15-12-10-13(18-14(17-12)11-20-2)16-6-9-21-8-4-7-19/h10,19H,3-9,11H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 314.46 g/mol, XLogP of 1.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).