1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine

C16H20F3N5O — CID 167773455

IUPAC1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3N5O/c1-24-5-4-21-15(24)14-11(3-2-6-25-14)7-20-10-13-22-8-12(9-23-13)16(17,18)19/h4-5,8-9,11,14,20H,2-3,6-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyWVTCXSJFUGBHHZ-SMDDNHRTSA-N
MW355.36 g/mol
LogP2.49
Rot. Bonds5

About 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine

1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine (PubChem CID 167773455) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine
PubChem CID167773455
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3N5O/c1-24-5-4-21-15(24)14-11(3-2-6-25-14)7-20-10-13-22-8-12(9-23-13)16(17,18)19/h4-5,8-9,11,14,20H,2-3,6-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyWVTCXSJFUGBHHZ-SMDDNHRTSA-N
XLogP2.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine?
The IUPAC name of 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine (CID 167773455) is 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine is Cn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine?
The InChIKey is WVTCXSJFUGBHHZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-24-5-4-21-15(24)14-11(3-2-6-25-14)7-20-10-13-22-8-12(9-23-13)16(17,18)19/h4-5,8-9,11,14,20H,2-3,6-7,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine?
1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine has a molecular weight of 355.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]methanamine is sourced from PubChem (CID 167773455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).