4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one

C12H21N3O2S — CID 136762583

IUPAC4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1OC)SC
InChIInChI=1S/C12H21N3O2S/c1-5-12(6-2,18-4)7-13-10-9(17-3)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyHHTRPSKTVJWHNF-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.11
Rot. Bonds7

About 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136762583) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136762583
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1OC)SC
InChIInChI=1S/C12H21N3O2S/c1-5-12(6-2,18-4)7-13-10-9(17-3)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyHHTRPSKTVJWHNF-UHFFFAOYSA-N
XLogP2.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723618
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-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750472
5-methoxy-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762574
5-methoxy-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762593
5-methoxy-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762611
4-(2,2-dimethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136768849
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
4-[(1-ethylcyclopropyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136852221

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136762583) is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one is CCC(CC)(CNc1nc[nH]c(=O)c1OC)SC.
What is the InChIKey of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is HHTRPSKTVJWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-12(6-2,18-4)7-13-10-9(17-3)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 271.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136762583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).