(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one

C18H20F3N3O2 — CID 59565030

IUPAC(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)Cc1ccc(-c2cc(OC(C)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-10(11(2)25)8-13-4-6-14(7-5-13)15-9-16(24-17(22)23-15)26-12(3)18(19,20)21/h4-7,9-10,12H,8H2,1-3H3,(H2,22,23,24)/t10-,12?/m0/s1
InChIKeyGXSSIVDCLAIAAV-NUHJPDEHSA-N
MW367.37 g/mol
LogP3.82
Rot. Bonds6

About (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one

(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one (PubChem CID 59565030) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one
PubChem CID59565030
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)Cc1ccc(-c2cc(OC(C)C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-10(11(2)25)8-13-4-6-14(7-5-13)15-9-16(24-17(22)23-15)26-12(3)18(19,20)21/h4-7,9-10,12H,8H2,1-3H3,(H2,22,23,24)/t10-,12?/m0/s1
InChIKeyGXSSIVDCLAIAAV-NUHJPDEHSA-N
XLogP3.82
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one (CID 59565030) is (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one is CC(=O)[C@@H](C)Cc1ccc(-c2cc(OC(C)C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one?
The InChIKey is GXSSIVDCLAIAAV-NUHJPDEHSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-10(11(2)25)8-13-4-6-14(7-5-13)15-9-16(24-17(22)23-15)26-12(3)18(19,20)21/h4-7,9-10,12H,8H2,1-3H3,(H2,22,23,24)/t10-,12?/m0/s1.
What are the key properties of (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one?
(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one has a molecular weight of 367.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 59565030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).