5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine

C17H19BrN6 — CID 59757890

IUPAC5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine
SMILESCC(C)(C)c1cc(Nc2nc(Nc3ccccc3)ncc2Br)n[nH]1
InChIInChI=1S/C17H19BrN6/c1-17(2,3)13-9-14(24-23-13)21-15-12(18)10-19-16(22-15)20-11-7-5-4-6-8-11/h4-10H,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyKVCSVQWWRYIGEL-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.75
Rot. Bonds4

About 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine

5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 59757890) has the molecular formula C17H19BrN6 and a molecular weight of 387.29 g/mol. Its IUPAC name is 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine
PubChem CID59757890
Molecular FormulaC17H19BrN6
Molecular Weight387.29 g/mol
Exact Mass386.09
IUPAC Name5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine
SMILESCC(C)(C)c1cc(Nc2nc(Nc3ccccc3)ncc2Br)n[nH]1
InChIInChI=1S/C17H19BrN6/c1-17(2,3)13-9-14(24-23-13)21-15-12(18)10-19-16(22-15)20-11-7-5-4-6-8-11/h4-10H,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyKVCSVQWWRYIGEL-UHFFFAOYSA-N
XLogP4.75
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.75
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-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine (CID 59757890) is 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine is CC(C)(C)c1cc(Nc2nc(Nc3ccccc3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is KVCSVQWWRYIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6/c1-17(2,3)13-9-14(24-23-13)21-15-12(18)10-19-16(22-15)20-11-7-5-4-6-8-11/h4-10H,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of 5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine?
5-bromo-4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 387.29 g/mol, XLogP of 4.75, 4 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-tert-butyl-1H-pyrazol-3-yl)-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 59757890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).