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

C14H16BrN7O — CID 68603184

IUPAC5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C(C)Nc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIInChI=1S/C14H16BrN7O/c1-7-5-12(21-20-7)18-13-10(15)6-16-14(19-13)17-9(3)11-4-8(2)22-23-11/h4-6,9H,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyKPKZVUJPVSMPAX-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.48
Rot. Bonds5

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

5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 68603184) has the molecular formula C14H16BrN7O and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID68603184
Molecular FormulaC14H16BrN7O
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC Name5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C(C)Nc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIInChI=1S/C14H16BrN7O/c1-7-5-12(21-20-7)18-13-10(15)6-16-14(19-13)17-9(3)11-4-8(2)22-23-11/h4-6,9H,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyKPKZVUJPVSMPAX-UHFFFAOYSA-N
XLogP3.48
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.48
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-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 68603184) is 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(C(C)Nc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1.
What is the InChIKey of 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is KPKZVUJPVSMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7O/c1-7-5-12(21-20-7)18-13-10(15)6-16-14(19-13)17-9(3)11-4-8(2)22-23-11/h4-6,9H,1-3H3,(H3,16,17,18,19,20,21).
What are the key properties of 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 378.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68603184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).