(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H16N6O3 — CID 50956837

IUPAC(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ncc[nH]1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H16N6O3/c22-12(11-16-4-5-17-11)20-6-10-7-21(14-18-2-1-3-19-14)9-15(10,8-20)13(23)24/h1-5,10H,6-9H2,(H,16,17)(H,23,24)/t10-,15-/m1/s1
InChIKeyUJCLOAXICIRFIV-MEBBXXQBSA-N
MW328.33 g/mol
LogP-0.14
Rot. Bonds3

About (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50956837) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50956837
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ncc[nH]1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H16N6O3/c22-12(11-16-4-5-17-11)20-6-10-7-21(14-18-2-1-3-19-14)9-15(10,8-20)13(23)24/h1-5,10H,6-9H2,(H,16,17)(H,23,24)/t10-,15-/m1/s1
InChIKeyUJCLOAXICIRFIV-MEBBXXQBSA-N
XLogP-0.14
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50956837) is (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1ncc[nH]1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UJCLOAXICIRFIV-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H16N6O3/c22-12(11-16-4-5-17-11)20-6-10-7-21(14-18-2-1-3-19-14)9-15(10,8-20)13(23)24/h1-5,10H,6-9H2,(H,16,17)(H,23,24)/t10-,15-/m1/s1.
What are the key properties of (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1H-imidazole-2-carbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).