3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C12H17N7OS — CID 91770454

IUPAC3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCn1nnnc1SCCNc1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C12H17N7OS/c1-19-12(16-17-18-19)21-3-2-13-11-6-10(14-7-15-11)8-4-9(20)5-8/h6-9,20H,2-5H2,1H3,(H,13,14,15)
InChIKeyZTHXAINTWHQFNX-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.44
Rot. Bonds6

About 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91770454) has the molecular formula C12H17N7OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91770454
Molecular FormulaC12H17N7OS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCn1nnnc1SCCNc1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C12H17N7OS/c1-19-12(16-17-18-19)21-3-2-13-11-6-10(14-7-15-11)8-4-9(20)5-8/h6-9,20H,2-5H2,1H3,(H,13,14,15)
InChIKeyZTHXAINTWHQFNX-UHFFFAOYSA-N
XLogP0.44
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91770454) is 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol is Cn1nnnc1SCCNc1cc(C2CC(O)C2)ncn1.
What is the InChIKey of 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is ZTHXAINTWHQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS/c1-19-12(16-17-18-19)21-3-2-13-11-6-10(14-7-15-11)8-4-9(20)5-8/h6-9,20H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 307.38 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(1-methyltetrazol-5-yl)sulfanylethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91770454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).