1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C21H29N5O2S — CID 3835415

IUPAC1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C(CC)=NN2CCCCC2c2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C21H29N5O2S/c1-3-5-12-25-20(28)18(19(27)23-21(25)29)16(4-2)24-26-13-7-6-10-17(26)15-9-8-11-22-14-15/h8-9,11,14,17,28H,3-7,10,12-13H2,1-2H3,(H,23,27,29)
InChIKeyHYSMUICYHYFAFU-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.15
Rot. Bonds7

About 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3835415) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3835415
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C(CC)=NN2CCCCC2c2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C21H29N5O2S/c1-3-5-12-25-20(28)18(19(27)23-21(25)29)16(4-2)24-26-13-7-6-10-17(26)15-9-8-11-22-14-15/h8-9,11,14,17,28H,3-7,10,12-13H2,1-2H3,(H,23,27,29)
InChIKeyHYSMUICYHYFAFU-UHFFFAOYSA-N
XLogP4.15
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3835415) is 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C(CC)=NN2CCCCC2c2cccnc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HYSMUICYHYFAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-5-12-25-20(28)18(19(27)23-21(25)29)16(4-2)24-26-13-7-6-10-17(26)15-9-8-11-22-14-15/h8-9,11,14,17,28H,3-7,10,12-13H2,1-2H3,(H,23,27,29).
What are the key properties of 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[C-ethyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3835415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).