2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

C24H30N6O — CID 58863836

IUPAC2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C24H30N6O/c1-28(2)23-17-22(25-20-10-7-11-21(16-20)31-3)26-24(27-23)30-14-12-29(13-15-30)18-19-8-5-4-6-9-19/h4-11,16-17H,12-15,18H2,1-3H3,(H,25,26,27)
InChIKeyHHRRTZYFFNHFME-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.62
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 58863836) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID58863836
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C24H30N6O/c1-28(2)23-17-22(25-20-10-7-11-21(16-20)31-3)26-24(27-23)30-14-12-29(13-15-30)18-19-8-5-4-6-9-19/h4-11,16-17H,12-15,18H2,1-3H3,(H,25,26,27)
InChIKeyHHRRTZYFFNHFME-UHFFFAOYSA-N
XLogP3.62
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 58863852
2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 10203425
6-N-(3-methoxyphenyl)-4-N,4-N-dimethyl-2-piperazin-1-ylpyrimidine-4,6-diamine
CID 68563369
2-(4-benzylpiperazin-1-yl)-6-N-cyclononyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 142861903
6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 58863796
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
anisole;2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-N,4-N,6-N-trimethylpyrimidine-4,6-diamine;ethane
CID 142861908
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
4-N-benzyl-6-N-(3-methoxyphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872251
4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 58863822
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-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-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 58863836) is 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is COc1cccc(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is HHRRTZYFFNHFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-28(2)23-17-22(25-20-10-7-11-21(16-20)31-3)26-24(27-23)30-14-12-29(13-15-30)18-19-8-5-4-6-9-19/h4-11,16-17H,12-15,18H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?
2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 418.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 58863836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).