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

C9H7F2IN4O — CID 66309920

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H7F2IN4O/c10-9(11)16-2-1-14-7(16)4-15-5-13-3-6(12)8(15)17/h1-3,5,9H,4H2
InChIKeyDPYRBNORQQEXKY-UHFFFAOYSA-N
MW352.08 g/mol
LogP1.49
Rot. Bonds3

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

3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one (PubChem CID 66309920) has the molecular formula C9H7F2IN4O and a molecular weight of 352.08 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one
PubChem CID66309920
Molecular FormulaC9H7F2IN4O
Molecular Weight352.08 g/mol
Exact Mass351.96
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H7F2IN4O/c10-9(11)16-2-1-14-7(16)4-15-5-13-3-6(12)8(15)17/h1-3,5,9H,4H2
InChIKeyDPYRBNORQQEXKY-UHFFFAOYSA-N
XLogP1.49
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 51.49
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-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-fluoropyridin-2-one
CID 99791421
7-(3,3,3-Trifluoropropyl)imidazo[1,2-a]pyrazin-8-one
CID 140233214
6-(2,2,2-Trifluoroethyl)imidazo[1,2-c]pyrimidin-5-one
CID 169961497
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
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,3-dimethylbut-2-enamide
CID 45808461
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 55239008
1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]pyridin-2-one
CID 56793668
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N,N-dipropylacetamide
CID 60500199
2,2,2-trifluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63374962
5-Bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
CID 63776909
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 63810447

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one (CID 66309920) is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is DPYRBNORQQEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN4O/c10-9(11)16-2-1-14-7(16)4-15-5-13-3-6(12)8(15)17/h1-3,5,9H,4H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one?
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 352.08 g/mol, XLogP of 1.49, 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-iodopyrimidin-4-one is sourced from PubChem (CID 66309920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).