ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C21H32N4O3S — CID 1163095

IUPACethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc1N
InChIInChI=1S/C21H32N4O3S/c1-2-28-20(27)17-13-23-21(24-19(17)22)29-14-18(26)25(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16H,2-12,14H2,1H3,(H2,22,23,24)
InChIKeySQIMFVAZMQWZBI-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.82
Rot. Bonds7

About ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 1163095) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID1163095
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Nameethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc1N
InChIInChI=1S/C21H32N4O3S/c1-2-28-20(27)17-13-23-21(24-19(17)22)29-14-18(26)25(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16H,2-12,14H2,1H3,(H2,22,23,24)
InChIKeySQIMFVAZMQWZBI-UHFFFAOYSA-N
XLogP3.82
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 1163095) is ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SQIMFVAZMQWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-2-28-20(27)17-13-23-21(24-19(17)22)29-14-18(26)25(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h13,15-16H,2-12,14H2,1H3,(H2,22,23,24).
What are the key properties of ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1163095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).