4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine

C16H21BrN6 — CID 139027092

IUPAC4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine
SMILESCC(C)(C)c1cc(N2CCN(c3ncc(Br)cn3)CC2)ncn1
InChIInChI=1S/C16H21BrN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3
InChIKeyVDFNZLYVIOGVST-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.65
Rot. Bonds2

About 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine

4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine (PubChem CID 139027092) has the molecular formula C16H21BrN6 and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine
PubChem CID139027092
Molecular FormulaC16H21BrN6
Molecular Weight377.29 g/mol
Exact Mass376.10
IUPAC Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine
SMILESCC(C)(C)c1cc(N2CCN(c3ncc(Br)cn3)CC2)ncn1
InChIInChI=1S/C16H21BrN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3
InChIKeyVDFNZLYVIOGVST-UHFFFAOYSA-N
XLogP2.65
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine?
The IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine (CID 139027092) is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine.
What is the SMILES notation for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine?
The canonical SMILES for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine is CC(C)(C)c1cc(N2CCN(c3ncc(Br)cn3)CC2)ncn1.
What is the InChIKey of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine?
The InChIKey is VDFNZLYVIOGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6/c1-16(2,3)13-8-14(21-11-20-13)22-4-6-23(7-5-22)15-18-9-12(17)10-19-15/h8-11H,4-7H2,1-3H3.
What are the key properties of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine?
4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine has a molecular weight of 377.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-tert-butylpyrimidine is sourced from PubChem (CID 139027092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).