N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine

C22H14ClFN4OS — CID 11517744

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3nccs3)cc2Cl)c1
InChIInChI=1S/C22H14ClFN4OS/c23-19-11-18(5-6-20(19)29-13-15-2-1-3-17(24)10-15)28-22-16(12-25-14-27-22)4-7-21-26-8-9-30-21/h1-3,5-6,8-12,14H,13H2,(H,25,27,28)
InChIKeyZVHFVXLBCRPWNI-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.45
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine (PubChem CID 11517744) has the molecular formula C22H14ClFN4OS and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine
PubChem CID11517744
Molecular FormulaC22H14ClFN4OS
Molecular Weight436.90 g/mol
Exact Mass436.06
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3nccs3)cc2Cl)c1
InChIInChI=1S/C22H14ClFN4OS/c23-19-11-18(5-6-20(19)29-13-15-2-1-3-17(24)10-15)28-22-16(12-25-14-27-22)4-7-21-26-8-9-30-21/h1-3,5-6,8-12,14H,13H2,(H,25,27,28)
InChIKeyZVHFVXLBCRPWNI-UHFFFAOYSA-N
XLogP5.45
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine (CID 11517744) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3nccs3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine?
The InChIKey is ZVHFVXLBCRPWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4OS/c23-19-11-18(5-6-20(19)29-13-15-2-1-3-17(24)10-15)28-22-16(12-25-14-27-22)4-7-21-26-8-9-30-21/h1-3,5-6,8-12,14H,13H2,(H,25,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine has a molecular weight of 436.90 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 11517744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).