4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C11H17N3O3S — CID 106305652

IUPAC4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCSCCCO
InChIInChI=1S/C11H17N3O3S/c15-3-1-4-18-5-2-12-7-10-9(11(16)17)6-13-8-14-10/h6,8,12,15H,1-5,7H2,(H,16,17)
InChIKeyWDWDFAVDYRAZOK-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.38
Rot. Bonds9

About 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106305652) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106305652
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCSCCCO
InChIInChI=1S/C11H17N3O3S/c15-3-1-4-18-5-2-12-7-10-9(11(16)17)6-13-8-14-10/h6,8,12,15H,1-5,7H2,(H,16,17)
InChIKeyWDWDFAVDYRAZOK-UHFFFAOYSA-N
XLogP0.38
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103242705
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103264712
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103246867
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103247044
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103235532
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 106305652) is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCSCCCO.
What is the InChIKey of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WDWDFAVDYRAZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-3-1-4-18-5-2-12-7-10-9(11(16)17)6-13-8-14-10/h6,8,12,15H,1-5,7H2,(H,16,17).
What are the key properties of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106305652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).