7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H19N5O3S — CID 10065659

IUPAC7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1nc2sc(CCCC3CCCCC3)nn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3S/c15-12-11(19(21)22)13(20)18-14(16-12)23-10(17-18)8-4-7-9-5-2-1-3-6-9/h9H,1-8,15H2
InChIKeyOQXVFSZKFNPAKR-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.54
Rot. Bonds5

About 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 10065659) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID10065659
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1nc2sc(CCCC3CCCCC3)nn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3S/c15-12-11(19(21)22)13(20)18-14(16-12)23-10(17-18)8-4-7-9-5-2-1-3-6-9/h9H,1-8,15H2
InChIKeyOQXVFSZKFNPAKR-UHFFFAOYSA-N
XLogP2.54
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 10065659) is 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Nc1nc2sc(CCCC3CCCCC3)nn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OQXVFSZKFNPAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c15-12-11(19(21)22)13(20)18-14(16-12)23-10(17-18)8-4-7-9-5-2-1-3-6-9/h9H,1-8,15H2.
What are the key properties of 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 337.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(3-cyclohexylpropyl)-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 10065659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).