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

C18H16BrN7O — CID 11683304

IUPAC5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C18H16BrN7O/c1-11-7-16(25-24-11)22-17-14(19)10-21-18(23-17)20-9-13-8-15(26-27-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyYXDYUCINPABPFF-UHFFFAOYSA-N
MW426.28 g/mol
LogP4.28
Rot. Bonds6

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

5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11683304) has the molecular formula C18H16BrN7O and a molecular weight of 426.28 g/mol. Its IUPAC name is 5-bromo-4-N-(5-methyl-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-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11683304
Molecular FormulaC18H16BrN7O
Molecular Weight426.28 g/mol
Exact Mass425.06
IUPAC Name5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1
InChIInChI=1S/C18H16BrN7O/c1-11-7-16(25-24-11)22-17-14(19)10-21-18(23-17)20-9-13-8-15(26-27-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyYXDYUCINPABPFF-UHFFFAOYSA-N
XLogP4.28
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.28
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-methyl-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-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11683304) is 5-bromo-4-N-(5-methyl-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-methyl-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-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is YXDYUCINPABPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7O/c1-11-7-16(25-24-11)22-17-14(19)10-21-18(23-17)20-9-13-8-15(26-27-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 426.28 g/mol, XLogP of 4.28, 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-methyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11683304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).