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

C9H11ClN4O2 — CID 168509385

IUPAC4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C9H11ClN4O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H3,11,12,13,15)
InChIKeyDEXILBYWHIYYNF-UHFFFAOYSA-N
MW242.67 g/mol
LogP-0.06
Rot. Bonds2

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

4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168509385) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168509385
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C9H11ClN4O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H3,11,12,13,15)
InChIKeyDEXILBYWHIYYNF-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 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168509385) is 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(N2CC(CCl)CC2=O)n1.
What is the InChIKey of 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is DEXILBYWHIYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4H2,(H3,11,12,13,15).
What are the key properties of 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-amino-2-[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 4-amino-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168509385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).