2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

C23H27FN6 — CID 58863852

IUPAC2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(F)cc2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H27FN6/c1-28(2)22-16-21(25-20-10-8-19(24)9-11-20)26-23(27-22)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27)
InChIKeyOKGSROWLHAYWCQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.75
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 58863852) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID58863852
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2ccc(F)cc2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H27FN6/c1-28(2)22-16-21(25-20-10-8-19(24)9-11-20)26-23(27-22)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27)
InChIKeyOKGSROWLHAYWCQ-UHFFFAOYSA-N
XLogP3.75
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 10203425
2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 58863836
2-(4-benzylpiperazin-1-yl)-6-N-cyclononyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 142861903
2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine
CID 142861847
2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 70948212
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N,N,6-trimethylpyrimidin-4-amine
CID 146074499
6-N-(3,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 20825593
4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-(4-phenylpiperidin-1-yl)pyrimidine-4,6-diamine
CID 68560252
6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 10366817
6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 58863796
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 67556320

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 58863852) is 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is CN(C)c1cc(Nc2ccc(F)cc2)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is OKGSROWLHAYWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6/c1-28(2)22-16-21(25-20-10-8-19(24)9-11-20)26-23(27-22)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 406.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 58863852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).