6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine

C22H31N5O2 — CID 174070625

IUPAC6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCc1cc(NC)nc(Nc2ccc(OC)c(O/C=C/C3CCN(CC)C3)c2)n1
InChIInChI=1S/C22H31N5O2/c1-5-17-14-21(23-3)26-22(24-17)25-18-7-8-19(28-4)20(13-18)29-12-10-16-9-11-27(6-2)15-16/h7-8,10,12-14,16H,5-6,9,11,15H2,1-4H3,(H2,23,24,25,26)/b12-10+
InChIKeySBTDJKVOGTYEJP-ZRDIBKRKSA-N
MW397.52 g/mol
LogP4.07
Rot. Bonds9

About 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine

6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 174070625) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID174070625
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCc1cc(NC)nc(Nc2ccc(OC)c(O/C=C/C3CCN(CC)C3)c2)n1
InChIInChI=1S/C22H31N5O2/c1-5-17-14-21(23-3)26-22(24-17)25-18-7-8-19(28-4)20(13-18)29-12-10-16-9-11-27(6-2)15-16/h7-8,10,12-14,16H,5-6,9,11,15H2,1-4H3,(H2,23,24,25,26)/b12-10+
InChIKeySBTDJKVOGTYEJP-ZRDIBKRKSA-N
XLogP4.07
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[3-[1-(1-ethylazetidin-3-yl)ethoxy]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 158630439
2-N-[3-[[[(3R)-1-ethylpyrrolidin-3-yl]amino]methyl]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146554427
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]-1-pyrrolidin-1-ylpropan-2-ol
CID 138562035
(1R)-1-(azetidin-1-yl)-1-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 154616323
2-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162651371
2-N-[4-methoxy-3-[3-(methylamino)cyclobutyl]oxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 145385464
4-ethyl-6-hydrazinyl-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 94672765
2-N-[4-methoxy-3-[5-(methylamino)pentan-2-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 147318505
N-(3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-amine
CID 112914414
2-N-(3-hydrazinyl-4-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 135154230
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine (CID 174070625) is 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine is CCc1cc(NC)nc(Nc2ccc(OC)c(O/C=C/C3CCN(CC)C3)c2)n1.
What is the InChIKey of 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is SBTDJKVOGTYEJP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-17-14-21(23-3)26-22(24-17)25-18-7-8-19(28-4)20(13-18)29-12-10-16-9-11-27(6-2)15-16/h7-8,10,12-14,16H,5-6,9,11,15H2,1-4H3,(H2,23,24,25,26)/b12-10+.
What are the key properties of 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine?
6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 397.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-N-[3-[(E)-2-(1-ethylpyrrolidin-3-yl)ethenoxy]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 174070625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).