ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

C16H25N3O2S — CID 69317355

IUPACethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1NC1CCCCCC1
InChIInChI=1S/C16H25N3O2S/c1-4-21-15(20)13-11(2)17-16(22-3)19-14(13)18-12-9-7-5-6-8-10-12/h12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyXHOPZWYXOWKEQA-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 69317355) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID69317355
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Nameethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1NC1CCCCCC1
InChIInChI=1S/C16H25N3O2S/c1-4-21-15(20)13-11(2)17-16(22-3)19-14(13)18-12-9-7-5-6-8-10-12/h12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyXHOPZWYXOWKEQA-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 69317355) is ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)nc1NC1CCCCCC1.
What is the InChIKey of ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is XHOPZWYXOWKEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-21-15(20)13-11(2)17-16(22-3)19-14(13)18-12-9-7-5-6-8-10-12/h12H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cycloheptylamino)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 69317355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).