5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C15H22F3N3O2 — CID 138028726

IUPAC5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCC1(C)CCCCC1NCc1cn(CC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C15H22F3N3O2/c1-14(2)6-4-3-5-11(14)19-7-10-8-21(9-15(16,17)18)13(23)20-12(10)22/h8,11,19H,3-7,9H2,1-2H3,(H,20,22,23)
InChIKeyMMHWNESIZATZDV-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.16
Rot. Bonds4

About 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138028726) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138028726
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCC1(C)CCCCC1NCc1cn(CC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C15H22F3N3O2/c1-14(2)6-4-3-5-11(14)19-7-10-8-21(9-15(16,17)18)13(23)20-12(10)22/h8,11,19H,3-7,9H2,1-2H3,(H,20,22,23)
InChIKeyMMHWNESIZATZDV-UHFFFAOYSA-N
XLogP2.16
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138028726) is 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is CC1(C)CCCCC1NCc1cn(CC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is MMHWNESIZATZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2)6-4-3-5-11(14)19-7-10-8-21(9-15(16,17)18)13(23)20-12(10)22/h8,11,19H,3-7,9H2,1-2H3,(H,20,22,23).
What are the key properties of 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 333.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-dimethylcyclohexyl)amino]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138028726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).