5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

C7H12N4OS — CID 20570048

IUPAC5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1ncc(N)c(=O)[nH]1
InChIInChI=1S/C7H12N4OS/c1-13-3-2-9-7-10-4-5(8)6(12)11-7/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
InChIKeyTXEUOPCGTCLCCJ-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.13
Rot. Bonds4

About 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 20570048) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID20570048
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1ncc(N)c(=O)[nH]1
InChIInChI=1S/C7H12N4OS/c1-13-3-2-9-7-10-4-5(8)6(12)11-7/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
InChIKeyTXEUOPCGTCLCCJ-UHFFFAOYSA-N
XLogP0.13
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (CID 20570048) is 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is CSCCNc1ncc(N)c(=O)[nH]1.
What is the InChIKey of 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is TXEUOPCGTCLCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-13-3-2-9-7-10-4-5(8)6(12)11-7/h4H,2-3,8H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 200.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 20570048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).