1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione

C12H12ClN3O3 — CID 66423554

IUPAC1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCOc1ccc(N)cc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-19-10-3-2-8(14)4-7(10)5-16-6-9(13)11(17)15-12(16)18/h2-4,6H,5,14H2,1H3,(H,15,17,18)
InChIKeyDNBGSCCXPRGTRS-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.83
Rot. Bonds3

About 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione

1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66423554) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
PubChem CID66423554
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCOc1ccc(N)cc1Cn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-19-10-3-2-8(14)4-7(10)5-16-6-9(13)11(17)15-12(16)18/h2-4,6H,5,14H2,1H3,(H,15,17,18)
InChIKeyDNBGSCCXPRGTRS-UHFFFAOYSA-N
XLogP0.83
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione (CID 66423554) is 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione is COc1ccc(N)cc1Cn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is DNBGSCCXPRGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-19-10-3-2-8(14)4-7(10)5-16-6-9(13)11(17)15-12(16)18/h2-4,6H,5,14H2,1H3,(H,15,17,18).
What are the key properties of 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione?
1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 281.70 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66423554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).