2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H21N3O3 — CID 136865961

IUPAC2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)c1nc(N2CC3CCCC3C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C15H21N3O3/c1-8(2)14-16-11(6-12(19)17-14)18-7-9-4-3-5-10(9)13(18)15(20)21/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyQUHWVQRXVMKIOP-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.58
Rot. Bonds3

About 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 136865961) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID136865961
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)c1nc(N2CC3CCCC3C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C15H21N3O3/c1-8(2)14-16-11(6-12(19)17-14)18-7-9-4-3-5-10(9)13(18)15(20)21/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyQUHWVQRXVMKIOP-UHFFFAOYSA-N
XLogP1.58
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 136865961) is 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)c1nc(N2CC3CCCC3C2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QUHWVQRXVMKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-8(2)14-16-11(6-12(19)17-14)18-7-9-4-3-5-10(9)13(18)15(20)21/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 136865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).