2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS — CID 133293858

IUPAC2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(CC(C)Nc2nn3c(=O)ccnc3s2)c(C)c1
InChIInChI=1S/C16H18N4OS/c1-10-4-5-13(11(2)8-10)9-12(3)18-15-19-20-14(21)6-7-17-16(20)22-15/h4-8,12H,9H2,1-3H3,(H,18,19)
InChIKeyKRTYURNPWAXLJH-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.81
Rot. Bonds4

About 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133293858) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133293858
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(CC(C)Nc2nn3c(=O)ccnc3s2)c(C)c1
InChIInChI=1S/C16H18N4OS/c1-10-4-5-13(11(2)8-10)9-12(3)18-15-19-20-14(21)6-7-17-16(20)22-15/h4-8,12H,9H2,1-3H3,(H,18,19)
InChIKeyKRTYURNPWAXLJH-UHFFFAOYSA-N
XLogP2.81
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133293858) is 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(CC(C)Nc2nn3c(=O)ccnc3s2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KRTYURNPWAXLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-4-5-13(11(2)8-10)9-12(3)18-15-19-20-14(21)6-7-17-16(20)22-15/h4-8,12H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133293858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).