methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate

C6H7Cl2N3O2 — CID 159732925

IUPACmethyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1(Cl)N=C(N)C(Cl)=CN1
InChIInChI=1S/C6H7Cl2N3O2/c1-13-5(12)6(8)10-2-3(7)4(9)11-6/h2,10H,1H3,(H2,9,11)
InChIKeyXQNDAXBXMWLATK-UHFFFAOYSA-N
MW224.05 g/mol
LogP0.09
Rot. Bonds1

About methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate

methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate (PubChem CID 159732925) has the molecular formula C6H7Cl2N3O2 and a molecular weight of 224.05 g/mol. Its IUPAC name is methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate
PubChem CID159732925
Molecular FormulaC6H7Cl2N3O2
Molecular Weight224.05 g/mol
Exact Mass222.99
IUPAC Namemethyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1(Cl)N=C(N)C(Cl)=CN1
InChIInChI=1S/C6H7Cl2N3O2/c1-13-5(12)6(8)10-2-3(7)4(9)11-6/h2,10H,1H3,(H2,9,11)
InChIKeyXQNDAXBXMWLATK-UHFFFAOYSA-N
XLogP0.09
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
CID 141257034

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate (CID 159732925) is methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate is COC(=O)C1(Cl)N=C(N)C(Cl)=CN1.
What is the InChIKey of methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate?
The InChIKey is XQNDAXBXMWLATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N3O2/c1-13-5(12)6(8)10-2-3(7)4(9)11-6/h2,10H,1H3,(H2,9,11).
What are the key properties of methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate?
methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate has a molecular weight of 224.05 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 159732925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).