2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one

C10H13N5OS — CID 63311122

IUPAC2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccn(CCCSc2nccc(=O)[nH]2)n1
InChIInChI=1S/C10H13N5OS/c11-8-3-6-15(14-8)5-1-7-17-10-12-4-2-9(16)13-10/h2-4,6H,1,5,7H2,(H2,11,14)(H,12,13,16)
InChIKeyUVXBRQUEFRWVMW-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.73
Rot. Bonds5

About 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one

2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 63311122) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID63311122
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1ccn(CCCSc2nccc(=O)[nH]2)n1
InChIInChI=1S/C10H13N5OS/c11-8-3-6-15(14-8)5-1-7-17-10-12-4-2-9(16)13-10/h2-4,6H,1,5,7H2,(H2,11,14)(H,12,13,16)
InChIKeyUVXBRQUEFRWVMW-UHFFFAOYSA-N
XLogP0.73
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
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 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one (CID 63311122) is 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one is Nc1ccn(CCCSc2nccc(=O)[nH]2)n1.
What is the InChIKey of 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is UVXBRQUEFRWVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c11-8-3-6-15(14-8)5-1-7-17-10-12-4-2-9(16)13-10/h2-4,6H,1,5,7H2,(H2,11,14)(H,12,13,16).
What are the key properties of 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one?
2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 251.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63311122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).