3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

C10H13N5OS — CID 80607918

IUPAC3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C10H13N5OS/c1-2-4-12-10-14-13-8(17-10)6-15-7-11-5-3-9(15)16/h3,5,7H,2,4,6H2,1H3,(H,12,14)
InChIKeyNFMGNDMIWLOBFP-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.96
Rot. Bonds5

About 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one

3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80607918) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80607918
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cnccc2=O)s1
InChIInChI=1S/C10H13N5OS/c1-2-4-12-10-14-13-8(17-10)6-15-7-11-5-3-9(15)16/h3,5,7H,2,4,6H2,1H3,(H,12,14)
InChIKeyNFMGNDMIWLOBFP-UHFFFAOYSA-N
XLogP0.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80607918) is 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCCNc1nnc(Cn2cnccc2=O)s1.
What is the InChIKey of 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is NFMGNDMIWLOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-2-4-12-10-14-13-8(17-10)6-15-7-11-5-3-9(15)16/h3,5,7H,2,4,6H2,1H3,(H,12,14).
What are the key properties of 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 251.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80607918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).