5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C16H16N4O2S — CID 2903195

IUPAC5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCc1nn2c(N)c(C=C3C=CC(=O)C=C3)c(=O)nc2s1
InChIInChI=1S/C16H16N4O2S/c1-2-3-4-13-19-20-14(17)12(15(22)18-16(20)23-13)9-10-5-7-11(21)8-6-10/h5-9H,2-4,17H2,1H3
InChIKeyJBUBZAVJAHAHLO-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.15
Rot. Bonds4

About 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2903195) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2903195
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCCCCc1nn2c(N)c(C=C3C=CC(=O)C=C3)c(=O)nc2s1
InChIInChI=1S/C16H16N4O2S/c1-2-3-4-13-19-20-14(17)12(15(22)18-16(20)23-13)9-10-5-7-11(21)8-6-10/h5-9H,2-4,17H2,1H3
InChIKeyJBUBZAVJAHAHLO-UHFFFAOYSA-N
XLogP2.15
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2903195) is 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CCCCc1nn2c(N)c(C=C3C=CC(=O)C=C3)c(=O)nc2s1.
What is the InChIKey of 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JBUBZAVJAHAHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-3-4-13-19-20-14(17)12(15(22)18-16(20)23-13)9-10-5-7-11(21)8-6-10/h5-9H,2-4,17H2,1H3.
What are the key properties of 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 328.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).