2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H16N6OS — CID 133280258

IUPAC2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(N3CCC(CNc4ccccn4)C3)nn12
InChIInChI=1S/C15H16N6OS/c22-13-4-7-17-14-21(13)19-15(23-14)20-8-5-11(10-20)9-18-12-3-1-2-6-16-12/h1-4,6-7,11H,5,8-10H2,(H,16,18)
InChIKeySETJKAGYWXCQNW-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.48
Rot. Bonds4

About 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133280258) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133280258
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(N3CCC(CNc4ccccn4)C3)nn12
InChIInChI=1S/C15H16N6OS/c22-13-4-7-17-14-21(13)19-15(23-14)20-8-5-11(10-20)9-18-12-3-1-2-6-16-12/h1-4,6-7,11H,5,8-10H2,(H,16,18)
InChIKeySETJKAGYWXCQNW-UHFFFAOYSA-N
XLogP1.48
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133280258) is 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(N3CCC(CNc4ccccn4)C3)nn12.
What is the InChIKey of 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SETJKAGYWXCQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c22-13-4-7-17-14-21(13)19-15(23-14)20-8-5-11(10-20)9-18-12-3-1-2-6-16-12/h1-4,6-7,11H,5,8-10H2,(H,16,18).
What are the key properties of 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 328.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133280258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).