(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

C15H18F3N5O3 — CID 178127397

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3CCC3)ncn2)o1.OC(F)(F)F
InChIInChI=1S/C14H17N5O2.CHF3O/c1-9(14(20)19-4-3-5-19)18-13-6-11(16-8-17-13)12-7-15-10(2)21-12;2-1(3,4)5/h6-9H,3-5H2,1-2H3,(H,16,17,18);5H/t9-;/m1./s1
InChIKeyKKLBQQLYDIUSAK-SBSPUUFOSA-N
MW373.34 g/mol
LogP1.97
Rot. Bonds4

About (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (PubChem CID 178127397) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
PubChem CID178127397
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3CCC3)ncn2)o1.OC(F)(F)F
InChIInChI=1S/C14H17N5O2.CHF3O/c1-9(14(20)19-4-3-5-19)18-13-6-11(16-8-17-13)12-7-15-10(2)21-12;2-1(3,4)5/h6-9H,3-5H2,1-2H3,(H,16,17,18);5H/t9-;/m1./s1
InChIKeyKKLBQQLYDIUSAK-SBSPUUFOSA-N
XLogP1.97
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (CID 178127397) is (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is Cc1ncc(-c2cc(N[C@H](C)C(=O)N3CCC3)ncn2)o1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The InChIKey is KKLBQQLYDIUSAK-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H17N5O2.CHF3O/c1-9(14(20)19-4-3-5-19)18-13-6-11(16-8-17-13)12-7-15-10(2)21-12;2-1(3,4)5/h6-9H,3-5H2,1-2H3,(H,16,17,18);5H/t9-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol has a molecular weight of 373.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178127397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).