2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline

C18H25N5O — CID 82071195

IUPAC2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESCOc1ccc(CCCN2CCN(c3ncccn3)CC2)cc1N
InChIInChI=1S/C18H25N5O/c1-24-17-6-5-15(14-16(17)19)4-2-9-22-10-12-23(13-11-22)18-20-7-3-8-21-18/h3,5-8,14H,2,4,9-13,19H2,1H3
InChIKeyXWSMEMOHTDRYGM-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.82
Rot. Bonds6

About 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline

2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (PubChem CID 82071195) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
PubChem CID82071195
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESCOc1ccc(CCCN2CCN(c3ncccn3)CC2)cc1N
InChIInChI=1S/C18H25N5O/c1-24-17-6-5-15(14-16(17)19)4-2-9-22-10-12-23(13-11-22)18-20-7-3-8-21-18/h3,5-8,14H,2,4,9-13,19H2,1H3
InChIKeyXWSMEMOHTDRYGM-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
5-[3-(4-ethylpiperazin-1-yl)propyl]-2-propoxyaniline
CID 82153563
4-[3-(3,4-dimethoxyphenyl)propyl]piperazin-1-amine
CID 82365911
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 25157256
4-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,2-diamine
CID 11001412
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (CID 82071195) is 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is COc1ccc(CCCN2CCN(c3ncccn3)CC2)cc1N.
What is the InChIKey of 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The InChIKey is XWSMEMOHTDRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-24-17-6-5-15(14-16(17)19)4-2-9-22-10-12-23(13-11-22)18-20-7-3-8-21-18/h3,5-8,14H,2,4,9-13,19H2,1H3.
What are the key properties of 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline has a molecular weight of 327.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 82071195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).