ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate

C27H23N3O3S — CID 155533711

IUPACethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H23N3O3S/c1-2-33-26(32)22-12-14-23(15-13-22)29-25-16-17-28-27(30-25)34-18-24(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,2,18H2,1H3,(H,28,29,30)
InChIKeyGNBVSZKQRSJIGX-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.04
Rot. Bonds9

About ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 155533711) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID155533711
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Nameethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H23N3O3S/c1-2-33-26(32)22-12-14-23(15-13-22)29-25-16-17-28-27(30-25)34-18-24(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,2,18H2,1H3,(H,28,29,30)
InChIKeyGNBVSZKQRSJIGX-UHFFFAOYSA-N
XLogP6.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

GW1100
CID 11692123
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
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Bisanilinopyrimidine inhibitor, 3
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Ethyl 4-[[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoate
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4-[[2-[2-Oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
CID 155513345
Ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155519761
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
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2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
CID 155537585
Ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155550720

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate (CID 155533711) is ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is GNBVSZKQRSJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-33-26(32)22-12-14-23(15-13-22)29-25-16-17-28-27(30-25)34-18-24(31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-17H,2,18H2,1H3,(H,28,29,30).
What are the key properties of ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 469.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155533711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).