(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H25N5O3 — CID 72841811

IUPAC(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)CC(=O)N1C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N5O3/c1-21(2)8-16(24)23-7-13-6-22(9-18(13,10-23)17(25)26)15-5-14(12-3-4-12)19-11-20-15/h5,11-13H,3-4,6-10H2,1-2H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyJHMKHEJGUJHOJL-UGSOOPFHSA-N
MW359.43 g/mol
LogP0.26
Rot. Bonds5

About (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72841811) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72841811
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)CC(=O)N1C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N5O3/c1-21(2)8-16(24)23-7-13-6-22(9-18(13,10-23)17(25)26)15-5-14(12-3-4-12)19-11-20-15/h5,11-13H,3-4,6-10H2,1-2H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyJHMKHEJGUJHOJL-UGSOOPFHSA-N
XLogP0.26
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72841811) is (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN(C)CC(=O)N1C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JHMKHEJGUJHOJL-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-21(2)8-16(24)23-7-13-6-22(9-18(13,10-23)17(25)26)15-5-14(12-3-4-12)19-11-20-15/h5,11-13H,3-4,6-10H2,1-2H3,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72841811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).