6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine

C26H26BrN7 — CID 19139622

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Br)cn2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26BrN7/c27-21-11-12-22(29-17-21)32-25-23(28)26(31-18-30-25)34-15-13-33(14-16-34)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16,28H2,(H,29,30,31,32)
InChIKeyOMLSYPFYKLDBKE-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.87
Rot. Bonds6

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine (PubChem CID 19139622) has the molecular formula C26H26BrN7 and a molecular weight of 516.45 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine
PubChem CID19139622
Molecular FormulaC26H26BrN7
Molecular Weight516.45 g/mol
Exact Mass515.14
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Br)cn2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26BrN7/c27-21-11-12-22(29-17-21)32-25-23(28)26(31-18-30-25)34-15-13-33(14-16-34)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16,28H2,(H,29,30,31,32)
InChIKeyOMLSYPFYKLDBKE-UHFFFAOYSA-N
XLogP4.87
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine (CID 19139622) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(Br)cn2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine?
The InChIKey is OMLSYPFYKLDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN7/c27-21-11-12-22(29-17-21)32-25-23(28)26(31-18-30-25)34-15-13-33(14-16-34)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16,28H2,(H,29,30,31,32).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine has a molecular weight of 516.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).