(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C19H21N3O3 — CID 164640880

IUPAC(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1cnc(C)nc1N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O3/c1-3-13-8-20-12(2)21-17(13)22-9-15-14-6-4-5-7-16(14)25-11-19(15,10-22)18(23)24/h4-8,15H,3,9-11H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyHFBWSIFQBXFDTK-KXBFYZLASA-N
MW339.40 g/mol
LogP2.41
Rot. Bonds3

About (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164640880) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164640880
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1cnc(C)nc1N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O3/c1-3-13-8-20-12(2)21-17(13)22-9-15-14-6-4-5-7-16(14)25-11-19(15,10-22)18(23)24/h4-8,15H,3,9-11H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyHFBWSIFQBXFDTK-KXBFYZLASA-N
XLogP2.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 164640880) is (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CCc1cnc(C)nc1N1C[C@H]2c3ccccc3OC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HFBWSIFQBXFDTK-KXBFYZLASA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-13-8-20-12(2)21-17(13)22-9-15-14-6-4-5-7-16(14)25-11-19(15,10-22)18(23)24/h4-8,15H,3,9-11H2,1-2H3,(H,23,24)/t15-,19-/m0/s1.
What are the key properties of (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).