(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H14F4N6O2 — CID 121478447

IUPAC(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C(F)(F)F)c1F
InChIInChI=1S/C13H14F4N6O2/c1-22-10(24)5-3-23(4-6(5)19-11(22)18)12-20-8(13(15,16)17)7(14)9(21-12)25-2/h5-6H,3-4H2,1-2H3,(H2,18,19)/t5-,6+/m1/s1
InChIKeyBJNYNLJEIIHOJE-RITPCOANSA-N
MW362.29 g/mol
LogP0.23
Rot. Bonds2

About (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 121478447) has the molecular formula C13H14F4N6O2 and a molecular weight of 362.29 g/mol. Its IUPAC name is (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID121478447
Molecular FormulaC13H14F4N6O2
Molecular Weight362.29 g/mol
Exact Mass362.11
IUPAC Name(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C(F)(F)F)c1F
InChIInChI=1S/C13H14F4N6O2/c1-22-10(24)5-3-23(4-6(5)19-11(22)18)12-20-8(13(15,16)17)7(14)9(21-12)25-2/h5-6H,3-4H2,1-2H3,(H2,18,19)/t5-,6+/m1/s1
InChIKeyBJNYNLJEIIHOJE-RITPCOANSA-N
XLogP0.23
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 121478447) is (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C(F)(F)F)c1F.
What is the InChIKey of (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is BJNYNLJEIIHOJE-RITPCOANSA-N. The full InChI is InChI=1S/C13H14F4N6O2/c1-22-10(24)5-3-23(4-6(5)19-11(22)18)12-20-8(13(15,16)17)7(14)9(21-12)25-2/h5-6H,3-4H2,1-2H3,(H2,18,19)/t5-,6+/m1/s1.
What are the key properties of (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
(4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 362.29 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-2-amino-6-[5-fluoro-4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 121478447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).