5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine

C28H33ClN4O2S — CID 163914550

IUPAC5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine
SMILESCCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(CC)CC2)nc1
InChIInChI=1S/C28H33ClN4O2S/c1-3-20-10-14-23(15-11-20)33-28-30-17-21(18-31-28)9-12-22-13-16-24(32-26(22)4-2)19-36(34,35)27-8-6-5-7-25(27)29/h5-9,12-13,16-18,20,23H,3-4,10-11,14-15,19H2,1-2H3,(H,30,31,33)/b12-9+
InChIKeyQVBYNEKHBCNFNZ-FMIVXFBMSA-N
MW525.12 g/mol
LogP6.61
Rot. Bonds9

About 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine

5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine (PubChem CID 163914550) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine
PubChem CID163914550
Molecular FormulaC28H33ClN4O2S
Molecular Weight525.12 g/mol
Exact Mass524.20
IUPAC Name5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine
SMILESCCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(CC)CC2)nc1
InChIInChI=1S/C28H33ClN4O2S/c1-3-20-10-14-23(15-11-20)33-28-30-17-21(18-31-28)9-12-22-13-16-24(32-26(22)4-2)19-36(34,35)27-8-6-5-7-25(27)29/h5-9,12-13,16-18,20,23H,3-4,10-11,14-15,19H2,1-2H3,(H,30,31,33)/b12-9+
InChIKeyQVBYNEKHBCNFNZ-FMIVXFBMSA-N
XLogP6.61
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine (CID 163914550) is 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine is CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(CC)CC2)nc1.
What is the InChIKey of 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine?
The InChIKey is QVBYNEKHBCNFNZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c1-3-20-10-14-23(15-11-20)33-28-30-17-21(18-31-28)9-12-22-13-16-24(32-26(22)4-2)19-36(34,35)27-8-6-5-7-25(27)29/h5-9,12-13,16-18,20,23H,3-4,10-11,14-15,19H2,1-2H3,(H,30,31,33)/b12-9+.
What are the key properties of 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine?
5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine has a molecular weight of 525.12 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine is sourced from PubChem (CID 163914550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).