2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H18N4OS — CID 97312321

IUPAC2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1CCC[C@@H](N(C)c2nn3c(=O)ccnc3s2)C1
InChIInChI=1S/C13H18N4OS/c1-9-4-3-5-10(8-9)16(2)13-15-17-11(18)6-7-14-12(17)19-13/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyGHFMZKMEFSPDLM-NXEZZACHSA-N
MW278.38 g/mol
LogP2.17
Rot. Bonds2

About 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 97312321) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID97312321
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@@H]1CCC[C@@H](N(C)c2nn3c(=O)ccnc3s2)C1
InChIInChI=1S/C13H18N4OS/c1-9-4-3-5-10(8-9)16(2)13-15-17-11(18)6-7-14-12(17)19-13/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyGHFMZKMEFSPDLM-NXEZZACHSA-N
XLogP2.17
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 97312321) is 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is C[C@@H]1CCC[C@@H](N(C)c2nn3c(=O)ccnc3s2)C1.
What is the InChIKey of 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GHFMZKMEFSPDLM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-4-3-5-10(8-9)16(2)13-15-17-11(18)6-7-14-12(17)19-13/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 278.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 97312321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).