ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate

C27H29ClN4O2S — CID 25179715

IUPACethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)OCC
InChIInChI=1S/C27H29ClN4O2S/c1-3-5-6-7-8-23(26(33)34-4-2)35-27-31-24(28)17-25(32-27)30-22-15-13-21(14-16-22)20-11-9-19(18-29)10-12-20/h9-17,23H,3-8H2,1-2H3,(H,30,31,32)
InChIKeyRQBQMDHKHOOATA-UHFFFAOYSA-N
MW509.08 g/mol
LogP7.41
Rot. Bonds12

About ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate

ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate (PubChem CID 25179715) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate
PubChem CID25179715
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Nameethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)OCC
InChIInChI=1S/C27H29ClN4O2S/c1-3-5-6-7-8-23(26(33)34-4-2)35-27-31-24(28)17-25(32-27)30-22-15-13-21(14-16-22)20-11-9-19(18-29)10-12-20/h9-17,23H,3-8H2,1-2H3,(H,30,31,32)
InChIKeyRQBQMDHKHOOATA-UHFFFAOYSA-N
XLogP7.41
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate?
The IUPAC name of ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate (CID 25179715) is ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate.
What is the SMILES notation for ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate?
The canonical SMILES for ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate is CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate?
The InChIKey is RQBQMDHKHOOATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-3-5-6-7-8-23(26(33)34-4-2)35-27-31-24(28)17-25(32-27)30-22-15-13-21(14-16-22)20-11-9-19(18-29)10-12-20/h9-17,23H,3-8H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate?
ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate has a molecular weight of 509.08 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoate is sourced from PubChem (CID 25179715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).