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

C21H24BrClN6O — CID 86653323

IUPAC2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C)n(C4CCCCO4)n3)n2)c(C)cc1Br
InChIInChI=1S/C21H24BrClN6O/c1-12-9-17(13(2)8-15(12)22)25-21-24-11-16(23)20(27-21)26-18-10-14(3)29(28-18)19-6-4-5-7-30-19/h8-11,19H,4-7H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyHJQYTLQODDEBEC-UHFFFAOYSA-N
MW491.82 g/mol
LogP6.20
Rot. Bonds5

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

2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 86653323) has the molecular formula C21H24BrClN6O and a molecular weight of 491.82 g/mol. Its IUPAC name is 2-N-(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 Name2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID86653323
Molecular FormulaC21H24BrClN6O
Molecular Weight491.82 g/mol
Exact Mass490.09
IUPAC Name2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C)n(C4CCCCO4)n3)n2)c(C)cc1Br
InChIInChI=1S/C21H24BrClN6O/c1-12-9-17(13(2)8-15(12)22)25-21-24-11-16(23)20(27-21)26-18-10-14(3)29(28-18)19-6-4-5-7-30-19/h8-11,19H,4-7H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyHJQYTLQODDEBEC-UHFFFAOYSA-N
XLogP6.20
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(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 2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine (CID 86653323) is 2-N-(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 2-N-(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 2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cc(C)n(C4CCCCO4)n3)n2)c(C)cc1Br.
What is the InChIKey of 2-N-(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 HJQYTLQODDEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN6O/c1-12-9-17(13(2)8-15(12)22)25-21-24-11-16(23)20(27-21)26-18-10-14(3)29(28-18)19-6-4-5-7-30-19/h8-11,19H,4-7H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-(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 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(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 86653323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).