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

C17H23N5O3 — CID 56904438

IUPAC(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-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(Cc3cnc(NCC)nc3)C[C@H]2C1=O
InChIInChI=1S/C17H23N5O3/c1-3-5-22-11-17(15(24)25)10-21(9-13(17)14(22)23)8-12-6-19-16(18-4-2)20-7-12/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1
InChIKeyDELBFDGSFOAOBH-GUYCJALGSA-N
MW345.40 g/mol
LogP0.44
Rot. Bonds7

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

(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56904438) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-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-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56904438
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-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(Cc3cnc(NCC)nc3)C[C@H]2C1=O
InChIInChI=1S/C17H23N5O3/c1-3-5-22-11-17(15(24)25)10-21(9-13(17)14(22)23)8-12-6-19-16(18-4-2)20-7-12/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1
InChIKeyDELBFDGSFOAOBH-GUYCJALGSA-N
XLogP0.44
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.44
H-Bond Donors ≤ 52
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-(ethylamino)pyrimidin-5-yl]methyl]-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-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56904438) is (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-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-(ethylamino)pyrimidin-5-yl]methyl]-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-(ethylamino)pyrimidin-5-yl]methyl]-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(Cc3cnc(NCC)nc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DELBFDGSFOAOBH-GUYCJALGSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-5-22-11-17(15(24)25)10-21(9-13(17)14(22)23)8-12-6-19-16(18-4-2)20-7-12/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56904438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).