5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C20H20BrN7O — CID 11676830

IUPAC5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C20H20BrN7O/c1-12(2)16-9-18(27-26-16)24-19-15(21)11-23-20(25-19)22-10-14-8-17(28-29-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyVALYAKPYYGTUMO-UHFFFAOYSA-N
MW454.33 g/mol
LogP5.10
Rot. Bonds7

About 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 11676830) has the molecular formula C20H20BrN7O and a molecular weight of 454.33 g/mol. Its IUPAC name is 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID11676830
Molecular FormulaC20H20BrN7O
Molecular Weight454.33 g/mol
Exact Mass453.09
IUPAC Name5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C20H20BrN7O/c1-12(2)16-9-18(27-26-16)24-19-15(21)11-23-20(25-19)22-10-14-8-17(28-29-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyVALYAKPYYGTUMO-UHFFFAOYSA-N
XLogP5.10
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.33
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 11676830) is 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CC(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is VALYAKPYYGTUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7O/c1-12(2)16-9-18(27-26-16)24-19-15(21)11-23-20(25-19)22-10-14-8-17(28-29-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 454.33 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).