(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C16H16F3N5O — CID 56967539

IUPAC(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ncn3)cc2)CO1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-7-14(22-9-21-13)23-11-4-1-10(2-5-11)3-6-12-8-25-15(20)24-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyMBNWOYZXWZOFQG-LBPRGKRZSA-N
MW351.33 g/mol
LogP2.89
Rot. Bonds5

About (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967539) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967539
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ncn3)cc2)CO1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-7-14(22-9-21-13)23-11-4-1-10(2-5-11)3-6-12-8-25-15(20)24-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyMBNWOYZXWZOFQG-LBPRGKRZSA-N
XLogP2.89
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967539) is (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ncn3)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is MBNWOYZXWZOFQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)13-7-14(22-9-21-13)23-11-4-1-10(2-5-11)3-6-12-8-25-15(20)24-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,20,24)(H,21,22,23)/t12-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 351.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).