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

C10H12IN5O — CID 66310547

IUPAC5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cncc(I)c1=O
InChIInChI=1S/C10H12IN5O/c1-7(2)16-9(13-5-14-16)4-15-6-12-3-8(11)10(15)17/h3,5-7H,4H2,1-2H3
InChIKeyDLULJALNKNCOBD-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.07
Rot. Bonds3

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

5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 66310547) has the molecular formula C10H12IN5O and a molecular weight of 345.14 g/mol. Its IUPAC name is 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID66310547
Molecular FormulaC10H12IN5O
Molecular Weight345.14 g/mol
Exact Mass345.01
IUPAC Name5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cncc(I)c1=O
InChIInChI=1S/C10H12IN5O/c1-7(2)16-9(13-5-14-16)4-15-6-12-3-8(11)10(15)17/h3,5-7H,4H2,1-2H3
InChIKeyDLULJALNKNCOBD-UHFFFAOYSA-N
XLogP1.07
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 66340473
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 116622801
5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114583673
5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 79784921
3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 114761244
5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66310786
5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
CID 66311068
3-(3-chloro-2-methylpropyl)-5-iodopyrimidin-4-one
CID 66309905
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308642
potassium trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308247
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(3-propylimidazol-4-yl)ethanol
CID 66131445
5-iodo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
CID 66308632

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 66310547) is 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is CC(C)n1ncnc1Cn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is DLULJALNKNCOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN5O/c1-7(2)16-9(13-5-14-16)4-15-6-12-3-8(11)10(15)17/h3,5-7H,4H2,1-2H3.
What are the key properties of 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 345.14 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66310547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).