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

C8H7IN4OS — CID 164661581

IUPAC5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESCc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C8H7IN4OS/c1-5-11-12-7(15-5)3-13-4-10-2-6(9)8(13)14/h2,4H,3H2,1H3
InChIKeyMFPNSEQHAKWLFO-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.06
Rot. Bonds2

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

5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 164661581) has the molecular formula C8H7IN4OS and a molecular weight of 334.14 g/mol. Its IUPAC name is 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID164661581
Molecular FormulaC8H7IN4OS
Molecular Weight334.14 g/mol
Exact Mass333.94
IUPAC Name5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESCc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C8H7IN4OS/c1-5-11-12-7(15-5)3-13-4-10-2-6(9)8(13)14/h2,4H,3H2,1H3
InChIKeyMFPNSEQHAKWLFO-UHFFFAOYSA-N
XLogP1.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (CID 164661581) is 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is Cc1nnc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is MFPNSEQHAKWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4OS/c1-5-11-12-7(15-5)3-13-4-10-2-6(9)8(13)14/h2,4H,3H2,1H3.
What are the key properties of 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one has a molecular weight of 334.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 164661581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).