(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C14H17ClN4O3 — CID 131690997

IUPAC(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@@H]2C1=O
InChIInChI=1S/C14H17ClN4O3/c1-22-3-2-18-6-9-7-19(8-11(9)13(18)20)14(21)12-16-4-10(15)5-17-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1
InChIKeyZHCAPQBAVGEFMI-KOLCDFICSA-N
MW324.77 g/mol
LogP0.31
Rot. Bonds4

About (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131690997) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131690997
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@@H]2C1=O
InChIInChI=1S/C14H17ClN4O3/c1-22-3-2-18-6-9-7-19(8-11(9)13(18)20)14(21)12-16-4-10(15)5-17-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1
InChIKeyZHCAPQBAVGEFMI-KOLCDFICSA-N
XLogP0.31
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131690997) is (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ZHCAPQBAVGEFMI-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-22-3-2-18-6-9-7-19(8-11(9)13(18)20)14(21)12-16-4-10(15)5-17-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 324.77 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131690997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).