4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine

C17H13ClFN3O — CID 3435145

IUPAC4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
SMILESNc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O/c18-14-5-2-6-15(19)13(14)10-23-12-4-1-3-11(9-12)16-7-8-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22)
InChIKeyOWABNTQCLHYKEQ-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine

4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine (PubChem CID 3435145) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
PubChem CID3435145
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
SMILESNc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O/c18-14-5-2-6-15(19)13(14)10-23-12-4-1-3-11(9-12)16-7-8-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22)
InChIKeyOWABNTQCLHYKEQ-UHFFFAOYSA-N
XLogP4.10
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine (CID 3435145) is 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine is Nc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1.
What is the InChIKey of 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The InChIKey is OWABNTQCLHYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-14-5-2-6-15(19)13(14)10-23-12-4-1-3-11(9-12)16-7-8-21-17(20)22-16/h1-9H,10H2,(H2,20,21,22).
What are the key properties of 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine has a molecular weight of 329.76 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 3435145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).