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

C11H14IN5O — CID 66340473

IUPAC5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ncnn1C(C)C
InChIInChI=1S/C11H14IN5O/c1-7(2)17-10(14-6-15-17)5-16-8(3)13-4-9(12)11(16)18/h4,6-7H,5H2,1-3H3
InChIKeyBGASNMVDDIHDKS-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.38
Rot. Bonds3

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

5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 66340473) has the molecular formula C11H14IN5O and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID66340473
Molecular FormulaC11H14IN5O
Molecular Weight359.17 g/mol
Exact Mass359.02
IUPAC Name5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ncnn1C(C)C
InChIInChI=1S/C11H14IN5O/c1-7(2)17-10(14-6-15-17)5-16-8(3)13-4-9(12)11(16)18/h4,6-7H,5H2,1-3H3
InChIKeyBGASNMVDDIHDKS-UHFFFAOYSA-N
XLogP1.38
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.38
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-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 66310547
5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 79784921
3-(2-hydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340054
3-(3-bromo-2-methylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341136
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714
5-iodo-2-methyl-3-[2-(propan-2-ylamino)ethyl]pyrimidin-4-one
CID 66340708
3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66343172
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468
3-[(5-chloropyrazin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 103054602
2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 66340688

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 66340473) is 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1ncnn1C(C)C.
What is the InChIKey of 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is BGASNMVDDIHDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5O/c1-7(2)17-10(14-6-15-17)5-16-8(3)13-4-9(12)11(16)18/h4,6-7H,5H2,1-3H3.
What are the key properties of 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 359.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66340473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).