methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate

C13H13ClN4O2 — CID 66286908

IUPACmethyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Nc2cc(N)ccc2Cl)n1
InChIInChI=1S/C13H13ClN4O2/c1-7-5-11(18-12(16-7)13(19)20-2)17-10-6-8(15)3-4-9(10)14/h3-6H,15H2,1-2H3,(H,16,17,18)
InChIKeyUTMDWAVDVPEXLT-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate

methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate (PubChem CID 66286908) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate
PubChem CID66286908
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Namemethyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Nc2cc(N)ccc2Cl)n1
InChIInChI=1S/C13H13ClN4O2/c1-7-5-11(18-12(16-7)13(19)20-2)17-10-6-8(15)3-4-9(10)14/h3-6H,15H2,1-2H3,(H,16,17,18)
InChIKeyUTMDWAVDVPEXLT-UHFFFAOYSA-N
XLogP2.55
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate (CID 66286908) is methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(Nc2cc(N)ccc2Cl)n1.
What is the InChIKey of methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate?
The InChIKey is UTMDWAVDVPEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-7-5-11(18-12(16-7)13(19)20-2)17-10-6-8(15)3-4-9(10)14/h3-6H,15H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate?
methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate has a molecular weight of 292.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66286908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).