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

C24H30N6O — CID 19139653

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine
SMILESCOCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C24H30N6O/c1-31-17-12-26-23-21(25)24(28-18-27-23)30-15-13-29(14-16-30)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17,25H2,1H3,(H,26,27,28)
InChIKeyKDYGTRXWZAFAQB-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.03
Rot. Bonds8

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

6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine (PubChem CID 19139653) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine
PubChem CID19139653
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine
SMILESCOCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N
InChIInChI=1S/C24H30N6O/c1-31-17-12-26-23-21(25)24(28-18-27-23)30-15-13-29(14-16-30)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17,25H2,1H3,(H,26,27,28)
InChIKeyKDYGTRXWZAFAQB-UHFFFAOYSA-N
XLogP3.03
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine (CID 19139653) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine is COCCNc1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1N.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine?
The InChIKey is KDYGTRXWZAFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-31-17-12-26-23-21(25)24(28-18-27-23)30-15-13-29(14-16-30)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17,25H2,1H3,(H,26,27,28).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-(2-methoxyethyl)pyrimidine-4,5-diamine has a molecular weight of 418.55 g/mol, XLogP of 3.03, 8 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-(2-methoxyethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).