ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate

C17H25N3O4S — CID 54336549

IUPACethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCN(c1nc(SCC)ncc1C(=O)OCC)C1CC1
InChIInChI=1S/C17H25N3O4S/c1-4-23-14(21)9-10-20(12-7-8-12)15-13(16(22)24-5-2)11-18-17(19-15)25-6-3/h11-12H,4-10H2,1-3H3
InChIKeyTVWOMUMSKULHNF-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.69
Rot. Bonds10

About ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate

ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate (PubChem CID 54336549) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate
PubChem CID54336549
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nameethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCN(c1nc(SCC)ncc1C(=O)OCC)C1CC1
InChIInChI=1S/C17H25N3O4S/c1-4-23-14(21)9-10-20(12-7-8-12)15-13(16(22)24-5-2)11-18-17(19-15)25-6-3/h11-12H,4-10H2,1-3H3
InChIKeyTVWOMUMSKULHNF-UHFFFAOYSA-N
XLogP2.69
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate (CID 54336549) is ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate is CCOC(=O)CCN(c1nc(SCC)ncc1C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate?
The InChIKey is TVWOMUMSKULHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-4-23-14(21)9-10-20(12-7-8-12)15-13(16(22)24-5-2)11-18-17(19-15)25-6-3/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 54336549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).