4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one

C7H8ClN3O3 — CID 135678313

IUPAC4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one
SMILESCOc1nc(N)c(C(=O)CCl)c(=O)[nH]1
InChIInChI=1S/C7H8ClN3O3/c1-14-7-10-5(9)4(3(12)2-8)6(13)11-7/h2H2,1H3,(H3,9,10,11,13)
InChIKeyHBPRWIGLMWYCMP-UHFFFAOYSA-N
MW217.61 g/mol
LogP-0.22
Rot. Bonds3

About 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one

4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one (PubChem CID 135678313) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one
PubChem CID135678313
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one
SMILESCOc1nc(N)c(C(=O)CCl)c(=O)[nH]1
InChIInChI=1S/C7H8ClN3O3/c1-14-7-10-5(9)4(3(12)2-8)6(13)11-7/h2H2,1H3,(H3,9,10,11,13)
InChIKeyHBPRWIGLMWYCMP-UHFFFAOYSA-N
XLogP-0.22
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(2-chloroacetyl)-1-ethylpyrimidine-2,4-dione
CID 4962458
4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
CID 135496317
4-amino-2-methoxy-5-[[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
CID 135529709
4-amino-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-2-methoxy-1H-pyrimidin-6-one
CID 135697433
1-(2-amino-6-fluoro-4-methoxyphenyl)-2-chloroethanone
CID 171018157
6-amino-8-methoxy-1,7-dihydropurin-2-one
CID 89175447
5-acetyl-N-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)-2-methoxybenzenesulfonamide
CID 155815791
6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione
CID 5100314
2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 83851930
[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate
CID 135501082
2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one
CID 136717412
N-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-methoxyacetamide
CID 66758413

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one (CID 135678313) is 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one is COc1nc(N)c(C(=O)CCl)c(=O)[nH]1.
What is the InChIKey of 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one?
The InChIKey is HBPRWIGLMWYCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c1-14-7-10-5(9)4(3(12)2-8)6(13)11-7/h2H2,1H3,(H3,9,10,11,13).
What are the key properties of 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one?
4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one has a molecular weight of 217.61 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chloroacetyl)-2-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 135678313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).