4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride

C8H13ClN4O — CID 136562356

IUPAC4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride
SMILESCl.NC1CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C8H12N4O.ClH/c9-6-1-2-12(4-6)7-3-8(13)11-5-10-7;/h3,5-6H,1-2,4,9H2,(H,10,11,13);1H
InChIKeyYJZFFKVGYKVCKB-UHFFFAOYSA-N
MW216.67 g/mol
LogP-0.27
Rot. Bonds1

About 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride

4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136562356) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride
PubChem CID136562356
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride
SMILESCl.NC1CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C8H12N4O.ClH/c9-6-1-2-12(4-6)7-3-8(13)11-5-10-7;/h3,5-6H,1-2,4,9H2,(H,10,11,13);1H
InChIKeyYJZFFKVGYKVCKB-UHFFFAOYSA-N
XLogP-0.27
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride (CID 136562356) is 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride is Cl.NC1CCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is YJZFFKVGYKVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O.ClH/c9-6-1-2-12(4-6)7-3-8(13)11-5-10-7;/h3,5-6H,1-2,4,9H2,(H,10,11,13);1H.
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride?
4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136562356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).