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

C21H22BrN7O — CID 11669946

IUPAC5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C21H22BrN7O/c1-21(2,3)17-10-18(28-27-17)25-19-15(22)12-24-20(26-19)23-11-14-9-16(29-30-14)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyYECQSBMDKMCQLZ-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.27
Rot. Bonds6

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

5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11669946) has the molecular formula C21H22BrN7O and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11669946
Molecular FormulaC21H22BrN7O
Molecular Weight468.36 g/mol
Exact Mass467.11
IUPAC Name5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C21H22BrN7O/c1-21(2,3)17-10-18(28-27-17)25-19-15(22)12-24-20(26-19)23-11-14-9-16(29-30-14)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyYECQSBMDKMCQLZ-UHFFFAOYSA-N
XLogP5.27
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11669946) is 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is CC(C)(C)c1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is YECQSBMDKMCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7O/c1-21(2,3)17-10-18(28-27-17)25-19-15(22)12-24-20(26-19)23-11-14-9-16(29-30-14)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 468.36 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11669946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).