5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H11ClN4O2 — CID 168509246

IUPAC5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1c(N2CC(CCl)CC2=O)nc[nH]c1=O
InChIInChI=1S/C9H11ClN4O2/c10-2-5-1-6(15)14(3-5)8-7(11)9(16)13-4-12-8/h4-5H,1-3,11H2,(H,12,13,16)
InChIKeyNGRICLVPCJQWKT-UHFFFAOYSA-N
MW242.67 g/mol
LogP-0.06
Rot. Bonds2

About 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168509246) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168509246
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1c(N2CC(CCl)CC2=O)nc[nH]c1=O
InChIInChI=1S/C9H11ClN4O2/c10-2-5-1-6(15)14(3-5)8-7(11)9(16)13-4-12-8/h4-5H,1-3,11H2,(H,12,13,16)
InChIKeyNGRICLVPCJQWKT-UHFFFAOYSA-N
XLogP-0.06
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168509246) is 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is Nc1c(N2CC(CCl)CC2=O)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NGRICLVPCJQWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c10-2-5-1-6(15)14(3-5)8-7(11)9(16)13-4-12-8/h4-5H,1-3,11H2,(H,12,13,16).
What are the key properties of 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 242.67 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168509246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).