6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine

C25H32N6 — CID 19134793

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine
SMILESCCCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C25H32N6/c1-2-3-14-27-24-22(26)25(29-19-28-24)31-17-15-30(16-18-31)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,2-3,14-18,26H2,1H3,(H,27,28,29)
InChIKeySYDNLWUMQRNHKL-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.18
Rot. Bonds8

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine (PubChem CID 19134793) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine
PubChem CID19134793
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine
SMILESCCCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C25H32N6/c1-2-3-14-27-24-22(26)25(29-19-28-24)31-17-15-30(16-18-31)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,2-3,14-18,26H2,1H3,(H,27,28,29)
InChIKeySYDNLWUMQRNHKL-UHFFFAOYSA-N
XLogP4.18
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine
CID 19139653
6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
CID 19139592
6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139612
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5-diamine
CID 19139582
4-(4-benzhydrylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidin-5-amine
CID 133365860
4-N-(2-methoxyethyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138606
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
CID 19136335
6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139689
6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539292
4-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138195
6-(4-benzhydrylpiperazin-1-yl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5-diamine
CID 19139714
4-N-(3-methylbutyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138287

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine (CID 19134793) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine is CCCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine?
The InChIKey is SYDNLWUMQRNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6/c1-2-3-14-27-24-22(26)25(29-19-28-24)31-17-15-30(16-18-31)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,2-3,14-18,26H2,1H3,(H,27,28,29).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine has a molecular weight of 416.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-butylpyrimidine-4,5-diamine is sourced from PubChem (CID 19134793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).