2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline

C16H21N5 — CID 43509117

IUPAC2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
SMILESCc1c(N)cccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21N5/c1-13-14(4-2-5-15(13)17)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h2-7H,8-12,17H2,1H3
InChIKeyIMFUGHKQZHOCQM-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.69
Rot. Bonds3

About 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline

2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 43509117) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID43509117
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
SMILESCc1c(N)cccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21N5/c1-13-14(4-2-5-15(13)17)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h2-7H,8-12,17H2,1H3
InChIKeyIMFUGHKQZHOCQM-UHFFFAOYSA-N
XLogP1.69
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine
CID 19993613
5-chloro-2-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 166600720
[3-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 107105483
[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80719354
3-(5-azaspiro[2.3]hexan-5-ylmethyl)-2-methylaniline
CID 103111509
2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline
CID 63010141
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]pyridin-3-amine
CID 115982052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline (CID 43509117) is 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline is Cc1c(N)cccc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is IMFUGHKQZHOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-13-14(4-2-5-15(13)17)12-20-8-10-21(11-9-20)16-18-6-3-7-19-16/h2-7H,8-12,17H2,1H3.
What are the key properties of 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline has a molecular weight of 283.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 43509117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).