(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

C9H9Cl2F3N4O — CID 87869858

IUPAC(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(Cl)nc(Cl)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H9Cl2F3N4O/c1-4(7(19)15-3-9(12,13)14)16-6-2-5(10)17-8(11)18-6/h2,4H,3H2,1H3,(H,15,19)(H,16,17,18)/t4-/m0/s1
InChIKeyGLEVRHLEZMESCC-BYPYZUCNSA-N
MW317.10 g/mol
LogP2.26
Rot. Bonds4

About (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 87869858) has the molecular formula C9H9Cl2F3N4O and a molecular weight of 317.10 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID87869858
Molecular FormulaC9H9Cl2F3N4O
Molecular Weight317.10 g/mol
Exact Mass316.01
IUPAC Name(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(Cl)nc(Cl)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H9Cl2F3N4O/c1-4(7(19)15-3-9(12,13)14)16-6-2-5(10)17-8(11)18-6/h2,4H,3H2,1H3,(H,15,19)(H,16,17,18)/t4-/m0/s1
InChIKeyGLEVRHLEZMESCC-BYPYZUCNSA-N
XLogP2.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 87869858) is (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1cc(Cl)nc(Cl)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GLEVRHLEZMESCC-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9Cl2F3N4O/c1-4(7(19)15-3-9(12,13)14)16-6-2-5(10)17-8(11)18-6/h2,4H,3H2,1H3,(H,15,19)(H,16,17,18)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 317.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 87869858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).