4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one

C13H14N4O — CID 136743847

IUPAC4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2ccc3c(c2)CNC3)nc[nH]1
InChIInChI=1S/C13H14N4O/c18-13-4-12(16-8-17-13)15-5-9-1-2-10-6-14-7-11(10)3-9/h1-4,8,14H,5-7H2,(H2,15,16,17,18)
InChIKeyIZZKRENHKSZYSH-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.99
Rot. Bonds3

About 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one

4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136743847) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136743847
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2ccc3c(c2)CNC3)nc[nH]1
InChIInChI=1S/C13H14N4O/c18-13-4-12(16-8-17-13)15-5-9-1-2-10-6-14-7-11(10)3-9/h1-4,8,14H,5-7H2,(H2,15,16,17,18)
InChIKeyIZZKRENHKSZYSH-UHFFFAOYSA-N
XLogP0.99
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one (CID 136743847) is 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCc2ccc3c(c2)CNC3)nc[nH]1.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is IZZKRENHKSZYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13-4-12(16-8-17-13)15-5-9-1-2-10-6-14-7-11(10)3-9/h1-4,8,14H,5-7H2,(H2,15,16,17,18).
What are the key properties of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one?
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 242.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136743847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).