2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride

C12H11ClN4O — CID 142800860

IUPAC2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1Nc1ccncn1
InChIInChI=1S/C12H10N4O.ClH/c17-12-10-4-2-1-3-9(10)7-16(12)15-11-5-6-13-8-14-11;/h1-6,8H,7H2,(H,13,14,15);1H
InChIKeyKOHVZFTVBUFORQ-UHFFFAOYSA-N
MW262.70 g/mol
LogP1.88
Rot. Bonds2

About 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride

2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride (PubChem CID 142800860) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride
PubChem CID142800860
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1Nc1ccncn1
InChIInChI=1S/C12H10N4O.ClH/c17-12-10-4-2-1-3-9(10)7-16(12)15-11-5-6-13-8-14-11;/h1-6,8H,7H2,(H,13,14,15);1H
InChIKeyKOHVZFTVBUFORQ-UHFFFAOYSA-N
XLogP1.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride (CID 142800860) is 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride is Cl.O=C1c2ccccc2CN1Nc1ccncn1.
What is the InChIKey of 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride?
The InChIKey is KOHVZFTVBUFORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O.ClH/c17-12-10-4-2-1-3-9(10)7-16(12)15-11-5-6-13-8-14-11;/h1-6,8H,7H2,(H,13,14,15);1H.
What are the key properties of 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride?
2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride has a molecular weight of 262.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylamino)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 142800860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).