5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine

C13H17BrN6 — CID 59757972

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C13H17BrN6/c1-7(2)16-13-15-6-9(14)12(18-13)17-11-5-10(19-20-11)8-3-4-8/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyMRQQVUWROFVJCT-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.40
Rot. Bonds5

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 59757972) has the molecular formula C13H17BrN6 and a molecular weight of 337.23 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID59757972
Molecular FormulaC13H17BrN6
Molecular Weight337.23 g/mol
Exact Mass336.07
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C13H17BrN6/c1-7(2)16-13-15-6-9(14)12(18-13)17-11-5-10(19-20-11)8-3-4-8/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyMRQQVUWROFVJCT-UHFFFAOYSA-N
XLogP3.40
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 59757972) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is MRQQVUWROFVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6/c1-7(2)16-13-15-6-9(14)12(18-13)17-11-5-10(19-20-11)8-3-4-8/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 337.23 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 59757972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).