3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

C10H9F2IN4O — CID 66341153

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nccn1C(F)F
InChIInChI=1S/C10H9F2IN4O/c1-6-15-4-7(13)9(18)17(6)5-8-14-2-3-16(8)10(11)12/h2-4,10H,5H2,1H3
InChIKeyTUZSELJVGNMTLE-UHFFFAOYSA-N
MW366.11 g/mol
LogP1.80
Rot. Bonds3

About 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341153) has the molecular formula C10H9F2IN4O and a molecular weight of 366.11 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341153
Molecular FormulaC10H9F2IN4O
Molecular Weight366.11 g/mol
Exact Mass365.98
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nccn1C(F)F
InChIInChI=1S/C10H9F2IN4O/c1-6-15-4-7(13)9(18)17(6)5-8-14-2-3-16(8)10(11)12/h2-4,10H,5H2,1H3
InChIKeyTUZSELJVGNMTLE-UHFFFAOYSA-N
XLogP1.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-(3-methylimidazol-3-ium-1-yl)-6-oxopyrimidin-2-olate
CID 399025
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CID 56824316
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-fluoropyridin-2-one
CID 99791421
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 132374798
2,2,2-trifluoro-N-(3-imidazol-1-ylpropyl)-N-methylacetamide
CID 18722256
5-fluoro-3-[3-(2-methylimidazol-1-yl)propanoyl]-1H-pyrimidine-2,4-dione
CID 129156045
7-(3,3,3-Trifluoropropyl)imidazo[1,2-a]pyrazin-8-one
CID 140233214
2,2,2-Trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide
CID 154652237
2,2,2-Trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone
CID 154652238
3-Iodo-6-(2,2,2-trifluoroethyl)imidazo[1,2-c]pyrimidin-5-one
CID 169961498
2-Iodo-6-(2,2,2-trifluoroethyl)imidazo[1,2-c]pyrimidin-5-one
CID 176653441
4-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 38773022

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66341153) is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is TUZSELJVGNMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IN4O/c1-6-15-4-7(13)9(18)17(6)5-8-14-2-3-16(8)10(11)12/h2-4,10H,5H2,1H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 366.11 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).