4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C24H24FN5O — CID 20594044

IUPAC4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2oc(C(C)(C)N)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C24H24FN5O/c1-15(16-7-5-4-6-8-16)28-23-27-14-13-19(29-23)21-20(17-9-11-18(25)12-10-17)30-22(31-21)24(2,3)26/h4-15H,26H2,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyFBMRBVXVOUDJGN-HNNXBMFYSA-N
MW417.49 g/mol
LogP5.30
Rot. Bonds6

About 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 20594044) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID20594044
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2oc(C(C)(C)N)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C24H24FN5O/c1-15(16-7-5-4-6-8-16)28-23-27-14-13-19(29-23)21-20(17-9-11-18(25)12-10-17)30-22(31-21)24(2,3)26/h4-15H,26H2,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyFBMRBVXVOUDJGN-HNNXBMFYSA-N
XLogP5.30
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 20594044) is 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2oc(C(C)(C)N)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is FBMRBVXVOUDJGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-15(16-7-5-4-6-8-16)28-23-27-14-13-19(29-23)21-20(17-9-11-18(25)12-10-17)30-22(31-21)24(2,3)26/h4-15H,26H2,1-3H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 417.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 20594044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).