5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine

C17H11ClFN7O — CID 155538361

IUPAC5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
SMILESFc1ccc(Oc2nc(Nc3ccc(-c4nn[nH]n4)cc3)ncc2Cl)cc1
InChIInChI=1S/C17H11ClFN7O/c18-14-9-20-17(22-16(14)27-13-7-3-11(19)4-8-13)21-12-5-1-10(2-6-12)15-23-25-26-24-15/h1-9H,(H,20,21,22)(H,23,24,25,26)
InChIKeyMECUOQXLGUGXEZ-UHFFFAOYSA-N
MW383.77 g/mol
LogP3.99
Rot. Bonds5

About 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine

5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (PubChem CID 155538361) has the molecular formula C17H11ClFN7O and a molecular weight of 383.77 g/mol. Its IUPAC name is 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
PubChem CID155538361
Molecular FormulaC17H11ClFN7O
Molecular Weight383.77 g/mol
Exact Mass383.07
IUPAC Name5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
SMILESFc1ccc(Oc2nc(Nc3ccc(-c4nn[nH]n4)cc3)ncc2Cl)cc1
InChIInChI=1S/C17H11ClFN7O/c18-14-9-20-17(22-16(14)27-13-7-3-11(19)4-8-13)21-12-5-1-10(2-6-12)15-23-25-26-24-15/h1-9H,(H,20,21,22)(H,23,24,25,26)
InChIKeyMECUOQXLGUGXEZ-UHFFFAOYSA-N
XLogP3.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (CID 155538361) is 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine is Fc1ccc(Oc2nc(Nc3ccc(-c4nn[nH]n4)cc3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
The InChIKey is MECUOQXLGUGXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN7O/c18-14-9-20-17(22-16(14)27-13-7-3-11(19)4-8-13)21-12-5-1-10(2-6-12)15-23-25-26-24-15/h1-9H,(H,20,21,22)(H,23,24,25,26).
What are the key properties of 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine?
5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine has a molecular weight of 383.77 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 155538361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).