3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one

C9H10IN5OS — CID 80607743

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C9H10IN5OS/c1-2-12-9-14-13-7(17-9)4-15-5-11-3-6(10)8(15)16/h3,5H,2,4H2,1H3,(H,12,14)
InChIKeyPCYDJFNDLQABNK-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.18
Rot. Bonds4

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

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one (PubChem CID 80607743) has the molecular formula C9H10IN5OS and a molecular weight of 363.18 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
PubChem CID80607743
Molecular FormulaC9H10IN5OS
Molecular Weight363.18 g/mol
Exact Mass362.97
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C9H10IN5OS/c1-2-12-9-14-13-7(17-9)4-15-5-11-3-6(10)8(15)16/h3,5H,2,4H2,1H3,(H,12,14)
InChIKeyPCYDJFNDLQABNK-UHFFFAOYSA-N
XLogP1.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 80608733
CID 80608733
CID 80608817
CID 80608817
CID 80607744
CID 80607744
CID 80607826
CID 80607826
CID 80607834
CID 80607834
CID 80607917
CID 80607917
CID 80607918
CID 80607918
CID 80607926
CID 80607926
CID 80608016
CID 80608016
CID 80608026
CID 80608026
CID 80608027
CID 80608027
CID 80608093
CID 80608093

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one (CID 80607743) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one is CCNc1nnc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is PCYDJFNDLQABNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN5OS/c1-2-12-9-14-13-7(17-9)4-15-5-11-3-6(10)8(15)16/h3,5H,2,4H2,1H3,(H,12,14).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 363.18 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 80607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).