5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine

C21H25Cl2N5O — CID 134535844

IUPAC5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine
SMILESCCC(C)CCc1ncnc(NCCOc2ccn(-c3ccc(Cl)cc3)n2)c1Cl
InChIInChI=1S/C21H25Cl2N5O/c1-3-15(2)4-9-18-20(23)21(26-14-25-18)24-11-13-29-19-10-12-28(27-19)17-7-5-16(22)6-8-17/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,25,26)
InChIKeyJEVVJZPAWXEBKU-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.44
Rot. Bonds10

About 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine

5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine (PubChem CID 134535844) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine
PubChem CID134535844
Molecular FormulaC21H25Cl2N5O
Molecular Weight434.37 g/mol
Exact Mass433.14
IUPAC Name5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine
SMILESCCC(C)CCc1ncnc(NCCOc2ccn(-c3ccc(Cl)cc3)n2)c1Cl
InChIInChI=1S/C21H25Cl2N5O/c1-3-15(2)4-9-18-20(23)21(26-14-25-18)24-11-13-29-19-10-12-28(27-19)17-7-5-16(22)6-8-17/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,25,26)
InChIKeyJEVVJZPAWXEBKU-UHFFFAOYSA-N
XLogP5.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine (CID 134535844) is 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine is CCC(C)CCc1ncnc(NCCOc2ccn(-c3ccc(Cl)cc3)n2)c1Cl.
What is the InChIKey of 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine?
The InChIKey is JEVVJZPAWXEBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O/c1-3-15(2)4-9-18-20(23)21(26-14-25-18)24-11-13-29-19-10-12-28(27-19)17-7-5-16(22)6-8-17/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine?
5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine has a molecular weight of 434.37 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine is sourced from PubChem (CID 134535844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).