(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine

C13H21F3N4O — CID 118928443

IUPAC(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine
SMILESCC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)NC
InChIInChI=1S/C13H21F3N4O/c1-4-11(17-2)9-20(5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11,17H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyUSGGJMMDMMIHCI-NSHDSACASA-N
MW306.33 g/mol
LogP1.95
Rot. Bonds8

About (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine

(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine (PubChem CID 118928443) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine
PubChem CID118928443
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine
SMILESCC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)NC
InChIInChI=1S/C13H21F3N4O/c1-4-11(17-2)9-20(5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11,17H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyUSGGJMMDMMIHCI-NSHDSACASA-N
XLogP1.95
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine?
The IUPAC name of (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine (CID 118928443) is (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine is CC[C@@H](CN(CCOC)c1ncc(C(F)(F)F)cn1)NC.
What is the InChIKey of (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine?
The InChIKey is USGGJMMDMMIHCI-NSHDSACASA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-4-11(17-2)9-20(5-6-21-3)12-18-7-10(8-19-12)13(14,15)16/h7-8,11,17H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine?
(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine has a molecular weight of 306.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine is sourced from PubChem (CID 118928443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).