5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C9H16N4O2S — CID 136730534

IUPAC5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCSCCCO)nc[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c10-7-8(12-6-13-9(7)15)11-2-5-16-4-1-3-14/h6,14H,1-5,10H2,(H2,11,12,13,15)
InChIKeyCRBYBSNFQJBWJX-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.12
Rot. Bonds7

About 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136730534) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136730534
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCSCCCO)nc[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c10-7-8(12-6-13-9(7)15)11-2-5-16-4-1-3-14/h6,14H,1-5,10H2,(H2,11,12,13,15)
InChIKeyCRBYBSNFQJBWJX-UHFFFAOYSA-N
XLogP-0.12
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136730534) is 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is Nc1c(NCCSCCCO)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is CRBYBSNFQJBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c10-7-8(12-6-13-9(7)15)11-2-5-16-4-1-3-14/h6,14H,1-5,10H2,(H2,11,12,13,15).
What are the key properties of 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 244.32 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).