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

C18H25N5O3 — CID 56882035

IUPAC(3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-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(NC(C)C)nc3)C[C@H]2C1=O
InChIInChI=1S/C18H25N5O3/c1-4-5-23-11-18(16(25)26)10-22(9-14(18)15(23)24)8-13-6-19-17(20-7-13)21-12(2)3/h4,6-7,12,14H,1,5,8-11H2,2-3H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
InChIKeyRMQCACOAEAGSTO-KSSFIOAISA-N
MW359.43 g/mol
LogP0.83
Rot. Bonds7

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

(3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56882035) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56882035
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-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(NC(C)C)nc3)C[C@H]2C1=O
InChIInChI=1S/C18H25N5O3/c1-4-5-23-11-18(16(25)26)10-22(9-14(18)15(23)24)8-13-6-19-17(20-7-13)21-12(2)3/h4,6-7,12,14H,1,5,8-11H2,2-3H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
InChIKeyRMQCACOAEAGSTO-KSSFIOAISA-N
XLogP0.83
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56882035) is (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-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(NC(C)C)nc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RMQCACOAEAGSTO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25N5O3/c1-4-5-23-11-18(16(25)26)10-22(9-14(18)15(23)24)8-13-6-19-17(20-7-13)21-12(2)3/h4,6-7,12,14H,1,5,8-11H2,2-3H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1.
What are the key properties of (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-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 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6-oxo-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56882035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).