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

C16H20N6O2 — CID 50968939

IUPAC(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(CN2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C16H20N6O2/c1-11-5-19-13(20-11)8-21-6-12-7-22(15-17-3-2-4-18-15)10-16(12,9-21)14(23)24/h2-5,12H,6-10H2,1H3,(H,19,20)(H,23,24)/t12-,16-/m1/s1
InChIKeyBCZCPCAADABEPK-MLGOLLRUSA-N
MW328.38 g/mol
LogP0.53
Rot. Bonds4

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

(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50968939) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50968939
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(CN2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C16H20N6O2/c1-11-5-19-13(20-11)8-21-6-12-7-22(15-17-3-2-4-18-15)10-16(12,9-21)14(23)24/h2-5,12H,6-10H2,1H3,(H,19,20)(H,23,24)/t12-,16-/m1/s1
InChIKeyBCZCPCAADABEPK-MLGOLLRUSA-N
XLogP0.53
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50968939) is (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-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-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cnc(CN2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)[nH]1.
What is the InChIKey of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BCZCPCAADABEPK-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-11-5-19-13(20-11)8-21-6-12-7-22(15-17-3-2-4-18-15)10-16(12,9-21)14(23)24/h2-5,12H,6-10H2,1H3,(H,19,20)(H,23,24)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 328.38 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).