(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H25N5O3 — CID 56913852

IUPAC(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(c3nc(N(C)C)nc(C)c3C)C[C@H]2C1=O
InChIInChI=1S/C18H25N5O3/c1-6-7-22-9-18(16(25)26)10-23(8-13(18)15(22)24)14-11(2)12(3)19-17(20-14)21(4)5/h6,13H,1,7-10H2,2-5H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyUEIKDELAEYCRIL-SCLBCKFNSA-N
MW359.43 g/mol
LogP0.69
Rot. Bonds5

About (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56913852) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56913852
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(c3nc(N(C)C)nc(C)c3C)C[C@H]2C1=O
InChIInChI=1S/C18H25N5O3/c1-6-7-22-9-18(16(25)26)10-23(8-13(18)15(22)24)14-11(2)12(3)19-17(20-14)21(4)5/h6,13H,1,7-10H2,2-5H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyUEIKDELAEYCRIL-SCLBCKFNSA-N
XLogP0.69
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56913852) is (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@]2(C(=O)O)CN(c3nc(N(C)C)nc(C)c3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UEIKDELAEYCRIL-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-6-7-22-9-18(16(25)26)10-23(8-13(18)15(22)24)14-11(2)12(3)19-17(20-14)21(4)5/h6,13H,1,7-10H2,2-5H3,(H,25,26)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).