1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride

C14H21ClF3N3O2 — CID 154767022

IUPAC1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1cc(CNC2CCCC(C(F)(F)F)C2)c(=O)n(C)c1=O
InChIInChI=1S/C14H20F3N3O2.ClH/c1-19-8-9(12(21)20(2)13(19)22)7-18-11-5-3-4-10(6-11)14(15,16)17;/h8,10-11,18H,3-7H2,1-2H3;1H
InChIKeyHJRLYSSRQDSKOM-UHFFFAOYSA-N
MW355.79 g/mol
LogP1.72
Rot. Bonds3

About 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride

1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride (PubChem CID 154767022) has the molecular formula C14H21ClF3N3O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride
PubChem CID154767022
Molecular FormulaC14H21ClF3N3O2
Molecular Weight355.79 g/mol
Exact Mass355.13
IUPAC Name1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1cc(CNC2CCCC(C(F)(F)F)C2)c(=O)n(C)c1=O
InChIInChI=1S/C14H20F3N3O2.ClH/c1-19-8-9(12(21)20(2)13(19)22)7-18-11-5-3-4-10(6-11)14(15,16)17;/h8,10-11,18H,3-7H2,1-2H3;1H
InChIKeyHJRLYSSRQDSKOM-UHFFFAOYSA-N
XLogP1.72
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride (CID 154767022) is 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride is Cl.Cn1cc(CNC2CCCC(C(F)(F)F)C2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is HJRLYSSRQDSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2.ClH/c1-19-8-9(12(21)20(2)13(19)22)7-18-11-5-3-4-10(6-11)14(15,16)17;/h8,10-11,18H,3-7H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride?
1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 355.79 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 154767022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).