6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine

C21H24BrClN6O — CID 67168761

IUPAC6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(-c2nc(N)nc(Nc3cc(C)n(C4CCCCO4)n3)c2Cl)c(C)cc1Br
InChIInChI=1S/C21H24BrClN6O/c1-11-9-15(22)12(2)8-14(11)19-18(23)20(27-21(24)26-19)25-16-10-13(3)29(28-16)17-6-4-5-7-30-17/h8-10,17H,4-7H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyGMLKMKQHFYDRIZ-UHFFFAOYSA-N
MW491.82 g/mol
LogP5.71
Rot. Bonds4

About 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine

6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 67168761) has the molecular formula C21H24BrClN6O and a molecular weight of 491.82 g/mol. Its IUPAC name is 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID67168761
Molecular FormulaC21H24BrClN6O
Molecular Weight491.82 g/mol
Exact Mass490.09
IUPAC Name6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(-c2nc(N)nc(Nc3cc(C)n(C4CCCCO4)n3)c2Cl)c(C)cc1Br
InChIInChI=1S/C21H24BrClN6O/c1-11-9-15(22)12(2)8-14(11)19-18(23)20(27-21(24)26-19)25-16-10-13(3)29(28-16)17-6-4-5-7-30-17/h8-10,17H,4-7H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyGMLKMKQHFYDRIZ-UHFFFAOYSA-N
XLogP5.71
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine (CID 67168761) is 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine is Cc1cc(-c2nc(N)nc(Nc3cc(C)n(C4CCCCO4)n3)c2Cl)c(C)cc1Br.
What is the InChIKey of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GMLKMKQHFYDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN6O/c1-11-9-15(22)12(2)8-14(11)19-18(23)20(27-21(24)26-19)25-16-10-13(3)29(28-16)17-6-4-5-7-30-17/h8-10,17H,4-7H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine?
6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 491.82 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67168761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).