(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C14H20FN5O — CID 97401730

IUPAC(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCN(C)CCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O
InChIInChI=1S/C14H20FN5O/c1-18(2)3-4-19-7-10-8-20(9-12(10)13(19)21)14-16-5-11(15)6-17-14/h5-6,10,12H,3-4,7-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyDZFRGQAZRYFFAM-PWSUYJOCSA-N
MW293.35 g/mol
LogP0.07
Rot. Bonds4

About (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401730) has the molecular formula C14H20FN5O and a molecular weight of 293.35 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401730
Molecular FormulaC14H20FN5O
Molecular Weight293.35 g/mol
Exact Mass293.17
IUPAC Name(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCN(C)CCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O
InChIInChI=1S/C14H20FN5O/c1-18(2)3-4-19-7-10-8-20(9-12(10)13(19)21)14-16-5-11(15)6-17-14/h5-6,10,12H,3-4,7-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyDZFRGQAZRYFFAM-PWSUYJOCSA-N
XLogP0.07
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401730) is (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CN(C)CCN1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is DZFRGQAZRYFFAM-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20FN5O/c1-18(2)3-4-19-7-10-8-20(9-12(10)13(19)21)14-16-5-11(15)6-17-14/h5-6,10,12H,3-4,7-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 293.35 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(dimethylamino)ethyl]-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).