methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate

C10H8ClN3O2S — CID 58291745

IUPACmethyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)nc(N)c1Cl
InChIInChI=1S/C10H8ClN3O2S/c1-16-10(15)7-6(11)8(12)14-9(13-7)5-3-2-4-17-5/h2-4H,1H3,(H2,12,13,14)
InChIKeyKCLSHOCQAHOXDM-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.23
Rot. Bonds2

About methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate (PubChem CID 58291745) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate
PubChem CID58291745
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Namemethyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)nc(N)c1Cl
InChIInChI=1S/C10H8ClN3O2S/c1-16-10(15)7-6(11)8(12)14-9(13-7)5-3-2-4-17-5/h2-4H,1H3,(H2,12,13,14)
InChIKeyKCLSHOCQAHOXDM-UHFFFAOYSA-N
XLogP2.23
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate (CID 58291745) is methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate is COC(=O)c1nc(-c2cccs2)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate?
The InChIKey is KCLSHOCQAHOXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c1-16-10(15)7-6(11)8(12)14-9(13-7)5-3-2-4-17-5/h2-4H,1H3,(H2,12,13,14).
What are the key properties of methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate has a molecular weight of 269.71 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 58291745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).