2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C12H21N3OS — CID 136685058

IUPAC2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCCN(C)C)n1
InChIInChI=1S/C12H21N3OS/c1-4-6-10-9-11(16)14-12(13-10)17-8-5-7-15(2)3/h9H,4-8H2,1-3H3,(H,13,14,16)
InChIKeyPHOIDQWIHGAZIC-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.77
Rot. Bonds7

About 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136685058) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136685058
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCCN(C)C)n1
InChIInChI=1S/C12H21N3OS/c1-4-6-10-9-11(16)14-12(13-10)17-8-5-7-15(2)3/h9H,4-8H2,1-3H3,(H,13,14,16)
InChIKeyPHOIDQWIHGAZIC-UHFFFAOYSA-N
XLogP1.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136685058) is 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCCN(C)C)n1.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is PHOIDQWIHGAZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-6-10-9-11(16)14-12(13-10)17-8-5-7-15(2)3/h9H,4-8H2,1-3H3,(H,13,14,16).
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 255.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136685058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).