6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine

C13H13Cl3N4O — CID 155591645

IUPAC6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1ncnc(Oc2c(Cl)cc(N)cc2Cl)c1Cl
InChIInChI=1S/C13H13Cl3N4O/c1-6(2)20-12-10(16)13(19-5-18-12)21-11-8(14)3-7(17)4-9(11)15/h3-6H,17H2,1-2H3,(H,18,19,20)
InChIKeyOOZKHEPCPOLVHA-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.63
Rot. Bonds4

About 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine

6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine (PubChem CID 155591645) has the molecular formula C13H13Cl3N4O and a molecular weight of 347.63 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine
PubChem CID155591645
Molecular FormulaC13H13Cl3N4O
Molecular Weight347.63 g/mol
Exact Mass346.02
IUPAC Name6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1ncnc(Oc2c(Cl)cc(N)cc2Cl)c1Cl
InChIInChI=1S/C13H13Cl3N4O/c1-6(2)20-12-10(16)13(19-5-18-12)21-11-8(14)3-7(17)4-9(11)15/h3-6H,17H2,1-2H3,(H,18,19,20)
InChIKeyOOZKHEPCPOLVHA-UHFFFAOYSA-N
XLogP4.63
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
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 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine (CID 155591645) is 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine is CC(C)Nc1ncnc(Oc2c(Cl)cc(N)cc2Cl)c1Cl.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is OOZKHEPCPOLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N4O/c1-6(2)20-12-10(16)13(19-5-18-12)21-11-8(14)3-7(17)4-9(11)15/h3-6H,17H2,1-2H3,(H,18,19,20).
What are the key properties of 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine?
6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 347.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,6-dichlorophenoxy)-5-chloro-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 155591645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).