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

C20H16BrN5O — CID 59758005

IUPAC5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1ccccc1
InChIInChI=1S/C20H16BrN5O/c21-17-13-23-20(25-19(17)24-15-9-5-2-6-10-15)22-12-16-11-18(26-27-16)14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,22,23,24,25)
InChIKeyTVLZGGCHPNSJEY-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.25
Rot. Bonds6

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

5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59758005) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59758005
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1ccccc1
InChIInChI=1S/C20H16BrN5O/c21-17-13-23-20(25-19(17)24-15-9-5-2-6-10-15)22-12-16-11-18(26-27-16)14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,22,23,24,25)
InChIKeyTVLZGGCHPNSJEY-UHFFFAOYSA-N
XLogP5.25
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 59758005) is 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is Brc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1ccccc1.
What is the InChIKey of 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is TVLZGGCHPNSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-17-13-23-20(25-19(17)24-15-9-5-2-6-10-15)22-12-16-11-18(26-27-16)14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,22,23,24,25).
What are the key properties of 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 422.29 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59758005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).