2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C13H16N4O2 — CID 114513931

IUPAC2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(N)nc(CN2C(=O)C3CCCC3C2=O)n1
InChIInChI=1S/C13H16N4O2/c1-7-5-10(14)16-11(15-7)6-17-12(18)8-3-2-4-9(8)13(17)19/h5,8-9H,2-4,6H2,1H3,(H2,14,15,16)
InChIKeyXQTCTGBJTZGUGY-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.65
Rot. Bonds2

About 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513931) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513931
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCc1cc(N)nc(CN2C(=O)C3CCCC3C2=O)n1
InChIInChI=1S/C13H16N4O2/c1-7-5-10(14)16-11(15-7)6-17-12(18)8-3-2-4-9(8)13(17)19/h5,8-9H,2-4,6H2,1H3,(H2,14,15,16)
InChIKeyXQTCTGBJTZGUGY-UHFFFAOYSA-N
XLogP0.65
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513931) is 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Cc1cc(N)nc(CN2C(=O)C3CCCC3C2=O)n1.
What is the InChIKey of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is XQTCTGBJTZGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7-5-10(14)16-11(15-7)6-17-12(18)8-3-2-4-9(8)13(17)19/h5,8-9H,2-4,6H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 260.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).