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

C9H15N3O2S — CID 136975810

IUPAC5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCSC)nc[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-14-7-8(10-4-3-5-15-2)11-6-12-9(7)13/h6H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyPAUAJXMFFBNDPP-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.94
Rot. Bonds6

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

5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136975810) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
PubChem CID136975810
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCSC)nc[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-14-7-8(10-4-3-5-15-2)11-6-12-9(7)13/h6H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyPAUAJXMFFBNDPP-UHFFFAOYSA-N
XLogP0.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842337
4-(butan-2-ylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136973502
5-methoxy-4-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009086
4-(3-hydroxypropylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
CID 114578935
4-(ethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136294602
5-methoxy-4-(propylamino)-1H-pyrimidin-6-one
CID 136294603
5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723618
5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726601
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136730532
5-methoxy-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730575
5-methoxy-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730585
5-methoxy-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762574

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (CID 136975810) is 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is COc1c(NCCCSC)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is PAUAJXMFFBNDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-14-7-8(10-4-3-5-15-2)11-6-12-9(7)13/h6H,3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 229.30 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).