2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C11H17N3OS — CID 136810805

IUPAC2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(CNCC)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-4-12-6-8(2)7-16-11-13-9(3)5-10(15)14-11/h5,12H,2,4,6-7H2,1,3H3,(H,13,14,15)
InChIKeyXCZFBTCAKYCICO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.34
Rot. Bonds6

About 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136810805) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136810805
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(CNCC)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-4-12-6-8(2)7-16-11-13-9(3)5-10(15)14-11/h5,12H,2,4,6-7H2,1,3H3,(H,13,14,15)
InChIKeyXCZFBTCAKYCICO-UHFFFAOYSA-N
XLogP1.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 136810805) is 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one is C=C(CNCC)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XCZFBTCAKYCICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-4-12-6-8(2)7-16-11-13-9(3)5-10(15)14-11/h5,12H,2,4,6-7H2,1,3H3,(H,13,14,15).
What are the key properties of 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136810805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).