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

C18H15BrFN7O — CID 10195020

IUPAC5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)c3cc(-c4ccccc4F)no3)ncc2Br)n[nH]1
InChIInChI=1S/C18H15BrFN7O/c1-10-7-15(25-24-10)22-17-12(19)9-21-18(23-17)27(2)16-8-14(26-28-16)11-5-3-4-6-13(11)20/h3-9H,1-2H3,(H2,21,22,23,24,25)
InChIKeyPYHYYBVOTORTCK-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.58
Rot. Bonds5

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

5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 10195020) has the molecular formula C18H15BrFN7O and a molecular weight of 444.27 g/mol. Its IUPAC name is 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID10195020
Molecular FormulaC18H15BrFN7O
Molecular Weight444.27 g/mol
Exact Mass443.05
IUPAC Name5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)c3cc(-c4ccccc4F)no3)ncc2Br)n[nH]1
InChIInChI=1S/C18H15BrFN7O/c1-10-7-15(25-24-10)22-17-12(19)9-21-18(23-17)27(2)16-8-14(26-28-16)11-5-3-4-6-13(11)20/h3-9H,1-2H3,(H2,21,22,23,24,25)
InChIKeyPYHYYBVOTORTCK-UHFFFAOYSA-N
XLogP4.58
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 10195020) is 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N(C)c3cc(-c4ccccc4F)no3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is PYHYYBVOTORTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN7O/c1-10-7-15(25-24-10)22-17-12(19)9-21-18(23-17)27(2)16-8-14(26-28-16)11-5-3-4-6-13(11)20/h3-9H,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 444.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10195020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).