2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

C21H20BrN7O — CID 59758180

IUPAC2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3Br)no2)n1
InChIInChI=1S/C21H20BrN7O/c1-12-8-19(25-20-10-17(27-28-20)13-6-7-13)26-21(24-12)23-11-14-9-18(29-30-14)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyYUDSDDHSLBWUKQ-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.16
Rot. Bonds7

About 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 59758180) has the molecular formula C21H20BrN7O and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID59758180
Molecular FormulaC21H20BrN7O
Molecular Weight466.34 g/mol
Exact Mass465.09
IUPAC Name2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3Br)no2)n1
InChIInChI=1S/C21H20BrN7O/c1-12-8-19(25-20-10-17(27-28-20)13-6-7-13)26-21(24-12)23-11-14-9-18(29-30-14)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyYUDSDDHSLBWUKQ-UHFFFAOYSA-N
XLogP5.16
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-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 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (CID 59758180) is 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3Br)no2)n1.
What is the InChIKey of 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is YUDSDDHSLBWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O/c1-12-8-19(25-20-10-17(27-28-20)13-6-7-13)26-21(24-12)23-11-14-9-18(29-30-14)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 466.34 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 59758180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).