6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine

C15H16Cl2N4O — CID 15956132

IUPAC6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nc(N)cc(Cl)n2)ccc1Cl
InChIInChI=1S/C15H16Cl2N4O/c1-9(2)5-6-22-12-7-10(3-4-11(12)16)19-15-20-13(17)8-14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21)
InChIKeyWXKWODADILIFBG-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.45
Rot. Bonds5

About 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine

6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 15956132) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID15956132
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nc(N)cc(Cl)n2)ccc1Cl
InChIInChI=1S/C15H16Cl2N4O/c1-9(2)5-6-22-12-7-10(3-4-11(12)16)19-15-20-13(17)8-14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21)
InChIKeyWXKWODADILIFBG-UHFFFAOYSA-N
XLogP4.45
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (CID 15956132) is 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine is CC(C)=CCOc1cc(Nc2nc(N)cc(Cl)n2)ccc1Cl.
What is the InChIKey of 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WXKWODADILIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c1-9(2)5-6-22-12-7-10(3-4-11(12)16)19-15-20-13(17)8-14(18)21-15/h3-5,7-8H,6H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 339.23 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 15956132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).