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

C20H20BrN7O — CID 56973550

IUPAC5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIInChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyBUSNTKOLFQPMBH-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.40
Rot. Bonds8

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

5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 56973550) has the molecular formula C20H20BrN7O and a molecular weight of 454.33 g/mol. Its IUPAC name is 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID56973550
Molecular FormulaC20H20BrN7O
Molecular Weight454.33 g/mol
Exact Mass453.09
IUPAC Name5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIInChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyBUSNTKOLFQPMBH-UHFFFAOYSA-N
XLogP4.40
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 56973550) is 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1.
What is the InChIKey of 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is BUSNTKOLFQPMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 454.33 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56973550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).