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

C15H14BrN3O3S — CID 603916

IUPACethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(Br)cc2)nc1N
InChIInChI=1S/C15H14BrN3O3S/c1-2-22-14(21)11-7-18-15(19-13(11)17)23-8-12(20)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H2,17,18,19)
InChIKeyQQKHOEDWSRZGOV-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 603916) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID603916
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Nameethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(Br)cc2)nc1N
InChIInChI=1S/C15H14BrN3O3S/c1-2-22-14(21)11-7-18-15(19-13(11)17)23-8-12(20)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H2,17,18,19)
InChIKeyQQKHOEDWSRZGOV-UHFFFAOYSA-N
XLogP2.97
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624907
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CID 82928927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 603916) is ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc(Br)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is QQKHOEDWSRZGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-2-22-14(21)11-7-18-15(19-13(11)17)23-8-12(20)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 2.97, 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-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 603916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).