(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H23N5O3 — CID 72837799

IUPAC(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ccnc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O3/c1-16-12-3-4-17-14(18-12)20-8-11-7-19(5-6-23-2)9-15(11,10-20)13(21)22/h3-4,11H,5-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1
InChIKeyRCALQVWXCFRNNX-IAQYHMDHSA-N
MW321.38 g/mol
LogP-0.01
Rot. Bonds6

About (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72837799) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72837799
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ccnc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O3/c1-16-12-3-4-17-14(18-12)20-8-11-7-19(5-6-23-2)9-15(11,10-20)13(21)22/h3-4,11H,5-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1
InChIKeyRCALQVWXCFRNNX-IAQYHMDHSA-N
XLogP-0.01
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72837799) is (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CNc1ccnc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RCALQVWXCFRNNX-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-16-12-3-4-17-14(18-12)20-8-11-7-19(5-6-23-2)9-15(11,10-20)13(21)22/h3-4,11H,5-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-methoxyethyl)-5-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72837799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).