6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine

C23H28N6O — CID 19139295

IUPAC6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
SMILESCCOc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1
InChIInChI=1S/C23H28N6O/c1-2-30-20-10-8-19(9-11-20)27-22-21(24)23(26-17-25-22)29-14-12-28(13-15-29)16-18-6-4-3-5-7-18/h3-11,17H,2,12-16,24H2,1H3,(H,25,26,27)
InChIKeyCNMBHSDFKNLMPA-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.52
Rot. Bonds7

About 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine

6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19139295) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19139295
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
SMILESCCOc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1
InChIInChI=1S/C23H28N6O/c1-2-30-20-10-8-19(9-11-20)27-22-21(24)23(26-17-25-22)29-14-12-28(13-15-29)16-18-6-4-3-5-7-18/h3-11,17H,2,12-16,24H2,1H3,(H,25,26,27)
InChIKeyCNMBHSDFKNLMPA-UHFFFAOYSA-N
XLogP3.52
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-ethoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137693
6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
CID 19139365
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
2-[4-[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140732
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
6-(4-benzylpiperidin-1-yl)-4-N-(4-ethylphenyl)pyrimidine-4,5-diamine
CID 22544274
6-(benzimidazol-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149292

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine (CID 19139295) is 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine is CCOc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2N)cc1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is CNMBHSDFKNLMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-2-30-20-10-8-19(9-11-20)27-22-21(24)23(26-17-25-22)29-14-12-28(13-15-29)16-18-6-4-3-5-7-18/h3-11,17H,2,12-16,24H2,1H3,(H,25,26,27).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine?
6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 404.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).