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

C16H17N3O3S — CID 862940

IUPACethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N
InChIInChI=1S/C16H17N3O3S/c1-3-22-15(21)12-8-18-16(19-14(12)17)23-9-13(20)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H2,17,18,19)
InChIKeyBDTDDCXSPSNDPG-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.52
Rot. Bonds6

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

ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 862940) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID862940
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N
InChIInChI=1S/C16H17N3O3S/c1-3-22-15(21)12-8-18-16(19-14(12)17)23-9-13(20)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H2,17,18,19)
InChIKeyBDTDDCXSPSNDPG-UHFFFAOYSA-N
XLogP2.52
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 862940) is ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BDTDDCXSPSNDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-22-15(21)12-8-18-16(19-14(12)17)23-9-13(20)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 2.52, 6 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-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 862940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).