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

C9H9ClIN3O2 — CID 168508145

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C9H9ClIN3O2/c10-2-5-1-7(15)14(4-5)9-12-3-6(11)8(16)13-9/h3,5H,1-2,4H2,(H,12,13,16)
InChIKeyYDQNDMLOIHPCGK-UHFFFAOYSA-N
MW353.55 g/mol
LogP0.97
Rot. Bonds2

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

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 168508145) has the molecular formula C9H9ClIN3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID168508145
Molecular FormulaC9H9ClIN3O2
Molecular Weight353.55 g/mol
Exact Mass352.94
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=C1CC(CCl)CN1c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C9H9ClIN3O2/c10-2-5-1-7(15)14(4-5)9-12-3-6(11)8(16)13-9/h3,5H,1-2,4H2,(H,12,13,16)
InChIKeyYDQNDMLOIHPCGK-UHFFFAOYSA-N
XLogP0.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508723
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
CID 168509710
1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664274
4-(chloromethyl)-1-(6-phenyl-3-pyridinyl)pyrrolidin-2-one
CID 168508921
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
1-(4-chloro-5-iodo-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671829
4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one
CID 168507487
1-(3-amino-2,5-dibromo-4-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508541
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 168508145) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=C1CC(CCl)CN1c1ncc(I)c(=O)[nH]1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YDQNDMLOIHPCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN3O2/c10-2-5-1-7(15)14(4-5)9-12-3-6(11)8(16)13-9/h3,5H,1-2,4H2,(H,12,13,16).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.55 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 168508145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).