7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H21N5OS2 — CID 91843520

IUPAC7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)C(C)Cc3ncccc3C)nc2s1
InChIInChI=1S/C17H21N5OS2/c1-11-6-5-7-18-14(11)8-12(2)21(3)10-13-9-15(23)22-16(19-13)25-17(20-22)24-4/h5-7,9,12H,8,10H2,1-4H3
InChIKeyQYNRWQCSUCUCSM-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.64
Rot. Bonds6

About 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91843520) has the molecular formula C17H21N5OS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID91843520
Molecular FormulaC17H21N5OS2
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC Name7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)C(C)Cc3ncccc3C)nc2s1
InChIInChI=1S/C17H21N5OS2/c1-11-6-5-7-18-14(11)8-12(2)21(3)10-13-9-15(23)22-16(19-13)25-17(20-22)24-4/h5-7,9,12H,8,10H2,1-4H3
InChIKeyQYNRWQCSUCUCSM-UHFFFAOYSA-N
XLogP2.64
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 91843520) is 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(CN(C)C(C)Cc3ncccc3C)nc2s1.
What is the InChIKey of 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QYNRWQCSUCUCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2/c1-11-6-5-7-18-14(11)8-12(2)21(3)10-13-9-15(23)22-16(19-13)25-17(20-22)24-4/h5-7,9,12H,8,10H2,1-4H3.
What are the key properties of 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91843520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).