2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate

C26H22N4O3S — CID 57190437

IUPAC2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H22N4O3S/c1-19-7-5-6-10-24(19)34(31,32)33-16-15-20-11-13-23(14-12-20)29-26-28-18-22(17-27)25(30-26)21-8-3-2-4-9-21/h2-14,18H,15-16H2,1H3,(H,28,29,30)
InChIKeyWWXGGSZKKOCXQN-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.02
Rot. Bonds8

About 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate

2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate (PubChem CID 57190437) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate
PubChem CID57190437
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H22N4O3S/c1-19-7-5-6-10-24(19)34(31,32)33-16-15-20-11-13-23(14-12-20)29-26-28-18-22(17-27)25(30-26)21-8-3-2-4-9-21/h2-14,18H,15-16H2,1H3,(H,28,29,30)
InChIKeyWWXGGSZKKOCXQN-UHFFFAOYSA-N
XLogP5.02
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
CID 18516887
4-[4-(2-aminopropan-2-yl)phenyl]-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]anilino]pyrimidine-5-carbonitrile
CID 18516938
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate
CID 57223703
2-[[5-cyano-4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 175479280
4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 71740683
2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
CID 86660117
2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 59489613
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 71527366
5-methyl-N-phenyl-4-pyridin-4-ylpyrimidin-2-amine
CID 70484958
2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
CID 18517025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate?
The IUPAC name of 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate (CID 57190437) is 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCCc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate?
The InChIKey is WWXGGSZKKOCXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-19-7-5-6-10-24(19)34(31,32)33-16-15-20-11-13-23(14-12-20)29-26-28-18-22(17-27)25(30-26)21-8-3-2-4-9-21/h2-14,18H,15-16H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate?
2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate has a molecular weight of 470.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 57190437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).