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

C7H10ClN3O2 — CID 141257034

IUPACethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(Cl)N=C(N)C=CN1
InChIInChI=1S/C7H10ClN3O2/c1-2-13-6(12)7(8)10-4-3-5(9)11-7/h3-4,10H,2H2,1H3,(H2,9,11)
InChIKeyGNGDEXKRMRVQMU-UHFFFAOYSA-N
MW203.63 g/mol
LogP-0.08
Rot. Bonds2

About ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate

ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate (PubChem CID 141257034) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
PubChem CID141257034
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Nameethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)C1(Cl)N=C(N)C=CN1
InChIInChI=1S/C7H10ClN3O2/c1-2-13-6(12)7(8)10-4-3-5(9)11-7/h3-4,10H,2H2,1H3,(H2,9,11)
InChIKeyGNGDEXKRMRVQMU-UHFFFAOYSA-N
XLogP-0.08
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 5-0.08
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 2-chloro-1H-pyrimidine-2-carboxylate
CID 137404697
4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
CID 140591048
ethyl 2,4-diamino-1H-pyrimidine-2-carboxylate
CID 151157470
methyl 4-amino-2,5-dichloro-1H-pyrimidine-2-carboxylate
CID 159732925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate (CID 141257034) is ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate is CCOC(=O)C1(Cl)N=C(N)C=CN1.
What is the InChIKey of ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate?
The InChIKey is GNGDEXKRMRVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c1-2-13-6(12)7(8)10-4-3-5(9)11-7/h3-4,10H,2H2,1H3,(H2,9,11).
What are the key properties of ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate?
ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate has a molecular weight of 203.63 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 141257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).