4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C13H14F2N6O2 — CID 38773022

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(Cc1nccn1C(F)F)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H14F2N6O2/c1-18(7-9-17-4-5-21(9)12(14)15)10-8(6-16)11(22)20(3)13(23)19(10)2/h4-5,12H,7H2,1-3H3
InChIKeyXDGKQYCEPVUBNV-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.18
Rot. Bonds4

About 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 38773022) has the molecular formula C13H14F2N6O2 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID38773022
Molecular FormulaC13H14F2N6O2
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(Cc1nccn1C(F)F)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H14F2N6O2/c1-18(7-9-17-4-5-21(9)12(14)15)10-8(6-16)11(22)20(3)13(23)19(10)2/h4-5,12H,7H2,1-3H3
InChIKeyXDGKQYCEPVUBNV-UHFFFAOYSA-N
XLogP0.18
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 38773022) is 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CN(Cc1nccn1C(F)F)c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is XDGKQYCEPVUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N6O2/c1-18(7-9-17-4-5-21(9)12(14)15)10-8(6-16)11(22)20(3)13(23)19(10)2/h4-5,12H,7H2,1-3H3.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 324.29 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 38773022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).