2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol

C18H16ClFN4O — CID 24824534

IUPAC2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
SMILESOC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(F)c1
InChIInChI=1S/C18H16ClFN4O/c19-13-4-2-6-15(10-13)23-18-21-8-7-17(24-18)22-11-16(25)12-3-1-5-14(20)9-12/h1-10,16,25H,11H2,(H2,21,22,23,24)
InChIKeyBHRGXRLXDCEFPJ-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.16
Rot. Bonds6

About 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol

2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol (PubChem CID 24824534) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
PubChem CID24824534
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
SMILESOC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(F)c1
InChIInChI=1S/C18H16ClFN4O/c19-13-4-2-6-15(10-13)23-18-21-8-7-17(24-18)22-11-16(25)12-3-1-5-14(20)9-12/h1-10,16,25H,11H2,(H2,21,22,23,24)
InChIKeyBHRGXRLXDCEFPJ-UHFFFAOYSA-N
XLogP4.16
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol (CID 24824534) is 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol is OC(CNc1ccnc(Nc2cccc(Cl)c2)n1)c1cccc(F)c1.
What is the InChIKey of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol?
The InChIKey is BHRGXRLXDCEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-13-4-2-6-15(10-13)23-18-21-8-7-17(24-18)22-11-16(25)12-3-1-5-14(20)9-12/h1-10,16,25H,11H2,(H2,21,22,23,24).
What are the key properties of 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol?
2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol has a molecular weight of 358.80 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 24824534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).