4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine

C16H14Cl3N5O — CID 87247267

IUPAC4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine
SMILESClc1ccnc(Cl)n1.Oc1ccc(CCNc2nccc(Cl)n2)cc1
InChIInChI=1S/C12H12ClN3O.C4H2Cl2N2/c13-11-6-8-15-12(16-11)14-7-5-9-1-3-10(17)4-2-9;5-3-1-2-7-4(6)8-3/h1-4,6,8,17H,5,7H2,(H,14,15,16);1-2H
InChIKeyXEWNPVYYTMOFRW-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.27
Rot. Bonds4

About 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine

4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine (PubChem CID 87247267) has the molecular formula C16H14Cl3N5O and a molecular weight of 398.68 g/mol. Its IUPAC name is 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine.

Molecular Properties

Compound Name4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine
PubChem CID87247267
Molecular FormulaC16H14Cl3N5O
Molecular Weight398.68 g/mol
Exact Mass397.03
IUPAC Name4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine
SMILESClc1ccnc(Cl)n1.Oc1ccc(CCNc2nccc(Cl)n2)cc1
InChIInChI=1S/C12H12ClN3O.C4H2Cl2N2/c13-11-6-8-15-12(16-11)14-7-5-9-1-3-10(17)4-2-9;5-3-1-2-7-4(6)8-3/h1-4,6,8,17H,5,7H2,(H,14,15,16);1-2H
InChIKeyXEWNPVYYTMOFRW-UHFFFAOYSA-N
XLogP4.27
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine?
The IUPAC name of 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine (CID 87247267) is 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine.
What is the SMILES notation for 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine?
The canonical SMILES for 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine is Clc1ccnc(Cl)n1.Oc1ccc(CCNc2nccc(Cl)n2)cc1.
What is the InChIKey of 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine?
The InChIKey is XEWNPVYYTMOFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O.C4H2Cl2N2/c13-11-6-8-15-12(16-11)14-7-5-9-1-3-10(17)4-2-9;5-3-1-2-7-4(6)8-3/h1-4,6,8,17H,5,7H2,(H,14,15,16);1-2H.
What are the key properties of 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine?
4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine has a molecular weight of 398.68 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine is sourced from PubChem (CID 87247267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).