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

C9H13N3O2S — CID 136726601

IUPAC5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NC2CCSC2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-14-7-8(10-5-11-9(7)13)12-6-2-3-15-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyHEDCQHOLUOSWNL-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.70
Rot. Bonds3

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

5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136726601) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136726601
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NC2CCSC2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-14-7-8(10-5-11-9(7)13)12-6-2-3-15-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyHEDCQHOLUOSWNL-UHFFFAOYSA-N
XLogP0.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842337
5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723618
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
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136805775
4-[(2-ethylsulfanylcyclopentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136811842
5-methoxy-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823719
5-methoxy-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842316
5-methoxy-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842326
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136901136

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (CID 136726601) is 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is COc1c(NC2CCSC2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is HEDCQHOLUOSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-14-7-8(10-5-11-9(7)13)12-6-2-3-15-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 227.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).