4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

C14H10ClN5O — CID 68986088

IUPAC4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCn1c(C#N)cc2ncnc(Oc3ccc(N)c(Cl)c3)c21
InChIInChI=1S/C14H10ClN5O/c1-20-8(6-16)4-12-13(20)14(19-7-18-12)21-9-2-3-11(17)10(15)5-9/h2-5,7H,17H2,1H3
InChIKeyNIERNKQGAONOLE-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.87
Rot. Bonds2

About 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 68986088) has the molecular formula C14H10ClN5O and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
PubChem CID68986088
Molecular FormulaC14H10ClN5O
Molecular Weight299.72 g/mol
Exact Mass299.06
IUPAC Name4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCn1c(C#N)cc2ncnc(Oc3ccc(N)c(Cl)c3)c21
InChIInChI=1S/C14H10ClN5O/c1-20-8(6-16)4-12-13(20)14(19-7-18-12)21-9-2-3-11(17)10(15)5-9/h2-5,7H,17H2,1H3
InChIKeyNIERNKQGAONOLE-UHFFFAOYSA-N
XLogP2.87
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 68986088) is 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is Cn1c(C#N)cc2ncnc(Oc3ccc(N)c(Cl)c3)c21.
What is the InChIKey of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is NIERNKQGAONOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O/c1-20-8(6-16)4-12-13(20)14(19-7-18-12)21-9-2-3-11(17)10(15)5-9/h2-5,7H,17H2,1H3.
What are the key properties of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 299.72 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 68986088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).