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

C9H15N3O2S — CID 136977019

IUPAC5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)SC)nc[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-6(15-3)4-10-8-7(14-2)9(13)12-5-11-8/h5-6H,4H2,1-3H3,(H2,10,11,12,13)
InChIKeyXFBQVZQMJMAXFG-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.94
Rot. Bonds5

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

5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136977019) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
PubChem CID136977019
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)SC)nc[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-6(15-3)4-10-8-7(14-2)9(13)12-5-11-8/h5-6H,4H2,1-3H3,(H2,10,11,12,13)
InChIKeyXFBQVZQMJMAXFG-UHFFFAOYSA-N
XLogP0.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one (CID 136977019) is 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one is COc1c(NCC(C)SC)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is XFBQVZQMJMAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(15-3)4-10-8-7(14-2)9(13)12-5-11-8/h5-6H,4H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 229.30 g/mol, XLogP of 0.94, 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-methylsulfanylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).