5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione

C9H7ClF2N4O2 — CID 66423987

IUPAC5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2N4O2/c10-5-3-15(9(18)14-7(5)17)4-6-13-1-2-16(6)8(11)12/h1-3,8H,4H2,(H,14,17,18)
InChIKeyKXOATYZTULOYMQ-UHFFFAOYSA-N
MW276.63 g/mol
LogP0.83
Rot. Bonds3

About 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione

5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione (PubChem CID 66423987) has the molecular formula C9H7ClF2N4O2 and a molecular weight of 276.63 g/mol. Its IUPAC name is 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
PubChem CID66423987
Molecular FormulaC9H7ClF2N4O2
Molecular Weight276.63 g/mol
Exact Mass276.02
IUPAC Name5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1Cl
InChIInChI=1S/C9H7ClF2N4O2/c10-5-3-15(9(18)14-7(5)17)4-6-13-1-2-16(6)8(11)12/h1-3,8H,4H2,(H,14,17,18)
InChIKeyKXOATYZTULOYMQ-UHFFFAOYSA-N
XLogP0.83
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.63
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-6-(imidazol-1-ylmethyl)-1H-pyrimidine-2,4-dione
CID 46880481
5-fluoro-3-[3-(2-methylimidazol-1-yl)propanoyl]-1H-pyrimidine-2,4-dione
CID 129156045
6-[(2-aminoimidazol-1-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
CID 139230292
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 55239008
5-Bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
CID 63776909
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63810334
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 63810447
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 63810924
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione
CID 63811372
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 65575784
5-Bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
CID 66307888
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 66309920

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione (CID 66423987) is 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is KXOATYZTULOYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N4O2/c10-5-3-15(9(18)14-7(5)17)4-6-13-1-2-16(6)8(11)12/h1-3,8H,4H2,(H,14,17,18).
What are the key properties of 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione?
5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 276.63 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 66423987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).