2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile

C11H7ClN4O — CID 107552133

IUPAC2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C11H7ClN4O/c12-9-5-8(1-2-10(9)14)17-11-15-4-3-7(6-13)16-11/h1-5H,14H2
InChIKeyJKXGBFRHRRYZCO-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.38
Rot. Bonds2

About 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile

2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile (PubChem CID 107552133) has the molecular formula C11H7ClN4O and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile
PubChem CID107552133
Molecular FormulaC11H7ClN4O
Molecular Weight246.66 g/mol
Exact Mass246.03
IUPAC Name2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C11H7ClN4O/c12-9-5-8(1-2-10(9)14)17-11-15-4-3-7(6-13)16-11/h1-5H,14H2
InChIKeyJKXGBFRHRRYZCO-UHFFFAOYSA-N
XLogP2.38
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile (CID 107552133) is 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile is N#Cc1ccnc(Oc2ccc(N)c(Cl)c2)n1.
What is the InChIKey of 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile?
The InChIKey is JKXGBFRHRRYZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O/c12-9-5-8(1-2-10(9)14)17-11-15-4-3-7(6-13)16-11/h1-5H,14H2.
What are the key properties of 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile?
2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile has a molecular weight of 246.66 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-chlorophenoxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107552133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).