1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

C9H10Cl2N4O — CID 168509113

IUPAC1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cnc(Cl)nc1N1CC(CCl)CC1=O
InChIInChI=1S/C9H10Cl2N4O/c10-2-5-1-7(16)15(4-5)8-6(12)3-13-9(11)14-8/h3,5H,1-2,4,12H2
InChIKeyNZODLLYSJPAAPR-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.30
Rot. Bonds2

About 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509113) has the molecular formula C9H10Cl2N4O and a molecular weight of 261.11 g/mol. Its IUPAC name is 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509113
Molecular FormulaC9H10Cl2N4O
Molecular Weight261.11 g/mol
Exact Mass260.02
IUPAC Name1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cnc(Cl)nc1N1CC(CCl)CC1=O
InChIInChI=1S/C9H10Cl2N4O/c10-2-5-1-7(16)15(4-5)8-6(12)3-13-9(11)14-8/h3,5H,1-2,4,12H2
InChIKeyNZODLLYSJPAAPR-UHFFFAOYSA-N
XLogP1.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2-chloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719034
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
4-amino-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-2-one
CID 168700844
4-(chloromethyl)-1-(3,5-dibromo-4-chloro-2-pyridinyl)pyrrolidin-2-one
CID 168509171
1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509199
1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663794
[1-(2-chloro-5-methoxypyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673127
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785
1-(3-amino-5-chloro-2-pyridinyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168661138
1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509113) is 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is Nc1cnc(Cl)nc1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is NZODLLYSJPAAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O/c10-2-5-1-7(16)15(4-5)8-6(12)3-13-9(11)14-8/h3,5H,1-2,4,12H2.
What are the key properties of 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 261.11 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).