2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

C11H14ClN3O2 — CID 136910421

IUPAC2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyZKCFXUJGCZYMLD-ZETCQYMHSA-N
MW255.70 g/mol
LogP0.84
Rot. Bonds3

About 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136910421) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136910421
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O
InChIInChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyZKCFXUJGCZYMLD-ZETCQYMHSA-N
XLogP0.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azepan-1-yl)-4-[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869579
2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881801
2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one
CID 137119603
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136910407
4-cyclopropyl-2-(2-methoxypropyl)-1H-pyrimidin-6-one
CID 136730191
2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
CID 137119592
5-[1-[(4-ethylphenyl)methyl]-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172672766
4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135975532
2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869371
2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881846
2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735163
1-ethyl-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002372

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136910421) is 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is CCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O.
What is the InChIKey of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is ZKCFXUJGCZYMLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-15-6-7(3-11(15)17)8-4-10(16)14-9(5-12)13-8/h4,7H,2-3,5-6H2,1H3,(H,13,14,16)/t7-/m0/s1.
What are the key properties of 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136910421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).