4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C23H28N6O2 — CID 19139028

IUPAC4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCCOc1ccccc1Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1N
InChIInChI=1S/C23H28N6O2/c1-3-31-20-7-5-4-6-19(20)27-22-21(24)23(26-16-25-22)29-14-12-28(13-15-29)17-8-10-18(30-2)11-9-17/h4-11,16H,3,12-15,24H2,1-2H3,(H,25,26,27)
InChIKeyQWWWURFCUBULPX-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.54
Rot. Bonds7

About 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19139028) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19139028
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCCOc1ccccc1Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1N
InChIInChI=1S/C23H28N6O2/c1-3-31-20-7-5-4-6-19(20)27-22-21(24)23(26-16-25-22)29-14-12-28(13-15-29)17-8-10-18(30-2)11-9-17/h4-11,16H,3,12-15,24H2,1-2H3,(H,25,26,27)
InChIKeyQWWWURFCUBULPX-UHFFFAOYSA-N
XLogP3.54
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19147525
6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138926
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
4-(2,2-diphenylhydrazinyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19138923
4-N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137683
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19138906
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19138956
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22544913
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-N-(2-methylphenyl)pyrimidine-4,5-diamine
CID 19147855
4-(2-methoxyphenoxy)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139037
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22541156

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19139028) is 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is CCOc1ccccc1Nc1ncnc(N2CCN(c3ccc(OC)cc3)CC2)c1N.
What is the InChIKey of 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is QWWWURFCUBULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-31-20-7-5-4-6-19(20)27-22-21(24)23(26-16-25-22)29-14-12-28(13-15-29)17-8-10-18(30-2)11-9-17/h4-11,16H,3,12-15,24H2,1-2H3,(H,25,26,27).
What are the key properties of 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 420.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).