N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C13H18F3N3O2 — CID 95525144

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCN(C[C@H]1COCCO1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3/t11-/m0/s1
InChIKeyIQYAKCSHQXWPMN-NSHDSACASA-N
MW305.30 g/mol
LogP1.82
Rot. Bonds5

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 95525144) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID95525144
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCN(C[C@H]1COCCO1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3/t11-/m0/s1
InChIKeyIQYAKCSHQXWPMN-NSHDSACASA-N
XLogP1.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 95525144) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CN(C[C@H]1COCCO1)c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is IQYAKCSHQXWPMN-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 305.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 95525144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).