5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one

C8H14N4OS — CID 136975804

IUPAC5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyUMEBIVVLNQTSRL-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.52
Rot. Bonds5

About 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one

5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136975804) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
PubChem CID136975804
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyUMEBIVVLNQTSRL-UHFFFAOYSA-N
XLogP0.52
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.52
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-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (CID 136975804) is 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is CSCCCNc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is UMEBIVVLNQTSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).