4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one

C9H15N3OS — CID 135463589

IUPAC4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-2-3-4-5-14-9-11-7(10)6-8(13)12-9/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyZTGOICKKTYHRSD-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.63
Rot. Bonds5

About 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one

4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135463589) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one
PubChem CID135463589
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-2-3-4-5-14-9-11-7(10)6-8(13)12-9/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyZTGOICKKTYHRSD-UHFFFAOYSA-N
XLogP1.63
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
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 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one (CID 135463589) is 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one is CCCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZTGOICKKTYHRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-3-4-5-14-9-11-7(10)6-8(13)12-9/h6H,2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 213.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-pentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135463589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).