5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C17H25N5OS2 — CID 14326701

IUPAC5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESNc1cnc(NCCSCc2csc(CN3CCCCC3)c2)[nH]c1=O
InChIInChI=1S/C17H25N5OS2/c18-15-9-20-17(21-16(15)23)19-4-7-24-11-13-8-14(25-12-13)10-22-5-2-1-3-6-22/h8-9,12H,1-7,10-11,18H2,(H2,19,20,21,23)
InChIKeyVIAZBWUGAHYORM-UHFFFAOYSA-N
MW379.56 g/mol
LogP2.74
Rot. Bonds8

About 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 14326701) has the molecular formula C17H25N5OS2 and a molecular weight of 379.56 g/mol. Its IUPAC name is 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID14326701
Molecular FormulaC17H25N5OS2
Molecular Weight379.56 g/mol
Exact Mass379.15
IUPAC Name5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESNc1cnc(NCCSCc2csc(CN3CCCCC3)c2)[nH]c1=O
InChIInChI=1S/C17H25N5OS2/c18-15-9-20-17(21-16(15)23)19-4-7-24-11-13-8-14(25-12-13)10-22-5-2-1-3-6-22/h8-9,12H,1-7,10-11,18H2,(H2,19,20,21,23)
InChIKeyVIAZBWUGAHYORM-UHFFFAOYSA-N
XLogP2.74
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 14326701) is 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Nc1cnc(NCCSCc2csc(CN3CCCCC3)c2)[nH]c1=O.
What is the InChIKey of 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is VIAZBWUGAHYORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS2/c18-15-9-20-17(21-16(15)23)19-4-7-24-11-13-8-14(25-12-13)10-22-5-2-1-3-6-22/h8-9,12H,1-7,10-11,18H2,(H2,19,20,21,23).
What are the key properties of 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 379.56 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 14326701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).