methyl 6-amino-5-chloropyrimidine-4-carboxylate

C6H6ClN3O2 — CID 118996637

IUPACmethyl 6-amino-5-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(N)c1Cl
InChIInChI=1S/C6H6ClN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10)
InChIKeyHARXCRXKTDBLHQ-UHFFFAOYSA-N
MW187.59 g/mol
LogP0.50
Rot. Bonds1

About methyl 6-amino-5-chloropyrimidine-4-carboxylate

methyl 6-amino-5-chloropyrimidine-4-carboxylate (PubChem CID 118996637) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is methyl 6-amino-5-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloropyrimidine-4-carboxylate
PubChem CID118996637
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Namemethyl 6-amino-5-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(N)c1Cl
InChIInChI=1S/C6H6ClN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10)
InChIKeyHARXCRXKTDBLHQ-UHFFFAOYSA-N
XLogP0.50
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloropyrimidine-4-carboxylate (CID 118996637) is methyl 6-amino-5-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloropyrimidine-4-carboxylate is COC(=O)c1ncnc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloropyrimidine-4-carboxylate?
The InChIKey is HARXCRXKTDBLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10).
What are the key properties of methyl 6-amino-5-chloropyrimidine-4-carboxylate?
methyl 6-amino-5-chloropyrimidine-4-carboxylate has a molecular weight of 187.59 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 118996637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).