N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine

C25H17ClFN3O — CID 11502866

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H17ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-5-2-1-3-6-18/h1-8,11-15,17H,16H2,(H,28,29,30)
InChIKeyQTJJFCPBQRQZAR-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.99
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine (PubChem CID 11502866) has the molecular formula C25H17ClFN3O and a molecular weight of 429.88 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine
PubChem CID11502866
Molecular FormulaC25H17ClFN3O
Molecular Weight429.88 g/mol
Exact Mass429.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H17ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-5-2-1-3-6-18/h1-8,11-15,17H,16H2,(H,28,29,30)
InChIKeyQTJJFCPBQRQZAR-UHFFFAOYSA-N
XLogP5.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine (CID 11502866) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine?
The InChIKey is QTJJFCPBQRQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-5-2-1-3-6-18/h1-8,11-15,17H,16H2,(H,28,29,30).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine has a molecular weight of 429.88 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-phenylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 11502866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).