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

C20H18BrN7O — CID 11503356

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H18BrN7O/c21-15-11-23-20(25-19(15)24-18-9-16(26-27-18)13-6-7-13)22-10-14-8-17(28-29-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7,10H2,(H3,22,23,24,25,26,27)
InChIKeyWWUARFCIKNJNGB-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.85
Rot. Bonds7

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11503356) has the molecular formula C20H18BrN7O and a molecular weight of 452.32 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11503356
Molecular FormulaC20H18BrN7O
Molecular Weight452.32 g/mol
Exact Mass451.08
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H18BrN7O/c21-15-11-23-20(25-19(15)24-18-9-16(26-27-18)13-6-7-13)22-10-14-8-17(28-29-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7,10H2,(H3,22,23,24,25,26,27)
InChIKeyWWUARFCIKNJNGB-UHFFFAOYSA-N
XLogP4.85
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]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-4-N-(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11503356) is 5-bromo-4-N-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is Brc1cnc(NCc2cc(-c3ccccc3)no2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WWUARFCIKNJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O/c21-15-11-23-20(25-19(15)24-18-9-16(26-27-18)13-6-7-13)22-10-14-8-17(28-29-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7,10H2,(H3,22,23,24,25,26,27).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 452.32 g/mol, XLogP of 4.85, 7 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-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11503356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).