5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine

C21H21FN4O2S — CID 70695575

IUPAC5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine
SMILESC=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C21H21FN4O2S/c1-2-9-23-10-11-29(27,28)20-8-4-7-19(13-20)26-21-24-14-17(15-25-21)16-5-3-6-18(22)12-16/h2-8,12-15,23H,1,9-11H2,(H,24,25,26)
InChIKeyVHVXBUFMHMFYNN-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.58
Rot. Bonds9

About 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine

5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine (PubChem CID 70695575) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine
PubChem CID70695575
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine
SMILESC=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C21H21FN4O2S/c1-2-9-23-10-11-29(27,28)20-8-4-7-19(13-20)26-21-24-14-17(15-25-21)16-5-3-6-18(22)12-16/h2-8,12-15,23H,1,9-11H2,(H,24,25,26)
InChIKeyVHVXBUFMHMFYNN-UHFFFAOYSA-N
XLogP3.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine (CID 70695575) is 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine is C=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine?
The InChIKey is VHVXBUFMHMFYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-2-9-23-10-11-29(27,28)20-8-4-7-19(13-20)26-21-24-14-17(15-25-21)16-5-3-6-18(22)12-16/h2-8,12-15,23H,1,9-11H2,(H,24,25,26).
What are the key properties of 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine?
5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-[3-[2-(prop-2-enylamino)ethylsulfonyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 70695575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).