2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C17H28F3N5O — CID 96536326

IUPAC2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(CCCCNc2nc(N(C)C)cc(C(F)(F)F)n2)C[C@H](C)O1
InChIInChI=1S/C17H28F3N5O/c1-12-10-25(11-13(2)26-12)8-6-5-7-21-16-22-14(17(18,19)20)9-15(23-16)24(3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,22,23)/t12-,13+
InChIKeyGCEORVPPHVCODK-BETUJISGSA-N
MW375.44 g/mol
LogP2.86
Rot. Bonds7

About 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 96536326) has the molecular formula C17H28F3N5O and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID96536326
Molecular FormulaC17H28F3N5O
Molecular Weight375.44 g/mol
Exact Mass375.22
IUPAC Name2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(CCCCNc2nc(N(C)C)cc(C(F)(F)F)n2)C[C@H](C)O1
InChIInChI=1S/C17H28F3N5O/c1-12-10-25(11-13(2)26-12)8-6-5-7-21-16-22-14(17(18,19)20)9-15(23-16)24(3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,22,23)/t12-,13+
InChIKeyGCEORVPPHVCODK-BETUJISGSA-N
XLogP2.86
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 96536326) is 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is C[C@@H]1CN(CCCCNc2nc(N(C)C)cc(C(F)(F)F)n2)C[C@H](C)O1.
What is the InChIKey of 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GCEORVPPHVCODK-BETUJISGSA-N. The full InChI is InChI=1S/C17H28F3N5O/c1-12-10-25(11-13(2)26-12)8-6-5-7-21-16-22-14(17(18,19)20)9-15(23-16)24(3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,21,22,23)/t12-,13+.
What are the key properties of 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 375.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 96536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).