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

C9H10ClF3N4O — CID 58897098

IUPAC(2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1ccnc(Cl)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H10ClF3N4O/c1-5(7(18)15-4-9(11,12)13)16-6-2-3-14-8(10)17-6/h2-3,5H,4H2,1H3,(H,15,18)(H,14,16,17)/t5-/m0/s1
InChIKeyAJBOCBHMUQDLCQ-YFKPBYRVSA-N
MW282.65 g/mol
LogP1.61
Rot. Bonds4

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

(2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897098) has the molecular formula C9H10ClF3N4O and a molecular weight of 282.65 g/mol. Its IUPAC name is (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58897098
Molecular FormulaC9H10ClF3N4O
Molecular Weight282.65 g/mol
Exact Mass282.05
IUPAC Name(2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1ccnc(Cl)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H10ClF3N4O/c1-5(7(18)15-4-9(11,12)13)16-6-2-3-14-8(10)17-6/h2-3,5H,4H2,1H3,(H,15,18)(H,14,16,17)/t5-/m0/s1
InChIKeyAJBOCBHMUQDLCQ-YFKPBYRVSA-N
XLogP1.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58897098) is (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1ccnc(Cl)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is AJBOCBHMUQDLCQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10ClF3N4O/c1-5(7(18)15-4-9(11,12)13)16-6-2-3-14-8(10)17-6/h2-3,5H,4H2,1H3,(H,15,18)(H,14,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 282.65 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58897098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).