6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione

C13H24N4O3S — CID 106307321

IUPAC6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(NCCSCCCO)c(=O)n(C)c1=O
InChIInChI=1S/C13H24N4O3S/c1-3-6-17-11(14)10(12(19)16(2)13(17)20)15-5-9-21-8-4-7-18/h15,18H,3-9,14H2,1-2H3
InChIKeyGPKCFBQEQXGDQX-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.07
Rot. Bonds9

About 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione

6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 106307321) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione
PubChem CID106307321
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(NCCSCCCO)c(=O)n(C)c1=O
InChIInChI=1S/C13H24N4O3S/c1-3-6-17-11(14)10(12(19)16(2)13(17)20)15-5-9-21-8-4-7-18/h15,18H,3-9,14H2,1-2H3
InChIKeyGPKCFBQEQXGDQX-UHFFFAOYSA-N
XLogP0.07
TPSA102.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione (CID 106307321) is 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(NCCSCCCO)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione?
The InChIKey is GPKCFBQEQXGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-3-6-17-11(14)10(12(19)16(2)13(17)20)15-5-9-21-8-4-7-18/h15,18H,3-9,14H2,1-2H3.
What are the key properties of 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 316.43 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 106307321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).