5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

C8H13N3O2S — CID 136975800

IUPAC5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCSC)nc[nH]c1=O
InChIInChI=1S/C8H13N3O2S/c1-13-6-7(9-3-4-14-2)10-5-11-8(6)12/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyTTYJCRONAWHFAZ-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.55
Rot. Bonds5

About 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136975800) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136975800
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCSC)nc[nH]c1=O
InChIInChI=1S/C8H13N3O2S/c1-13-6-7(9-3-4-14-2)10-5-11-8(6)12/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyTTYJCRONAWHFAZ-UHFFFAOYSA-N
XLogP0.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.55
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-(2-fluoroethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 137267632
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-(2-hydroxyethylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
CID 114578905
4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
CID 114578971
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
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757561

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136975800) is 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is COc1c(NCCSC)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is TTYJCRONAWHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-13-6-7(9-3-4-14-2)10-5-11-8(6)12/h5H,3-4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 215.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).