6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione

C13H12ClN3O3 — CID 5100314

IUPAC6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione
SMILESNc1c(C(=O)CCl)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C13H12ClN3O3/c14-6-9(18)10-11(15)17(13(20)16-12(10)19)7-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19,20)
InChIKeyHFPRBXAROQXYFB-UHFFFAOYSA-N
MW293.71 g/mol
LogP0.59
Rot. Bonds4

About 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione

6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione (PubChem CID 5100314) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione
PubChem CID5100314
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione
SMILESNc1c(C(=O)CCl)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C13H12ClN3O3/c14-6-9(18)10-11(15)17(13(20)16-12(10)19)7-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19,20)
InChIKeyHFPRBXAROQXYFB-UHFFFAOYSA-N
XLogP0.59
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 50.59
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
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4-dione
CID 726225
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2562825
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
6-amino-1-benzyl-5-(butylamino)pyrimidine-2,4-dione
CID 3828480
6-amino-1-benzyl-5-(2-chloroprop-2-enylamino)pyrimidine-2,4-dione
CID 115637277
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclopropanecarboxamide
CID 26069674
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione (CID 5100314) is 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione is Nc1c(C(=O)CCl)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione?
The InChIKey is HFPRBXAROQXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-6-9(18)10-11(15)17(13(20)16-12(10)19)7-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19,20).
What are the key properties of 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione?
6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione has a molecular weight of 293.71 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione is sourced from PubChem (CID 5100314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).