ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

C19H26N6O2 — CID 141300717

IUPACethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(Nc3ccc(N)cc3)nc(C)n2)CC1
InChIInChI=1S/C19H26N6O2/c1-3-27-19(26)13-24-8-10-25(11-9-24)18-12-17(21-14(2)22-18)23-16-6-4-15(20)5-7-16/h4-7,12H,3,8-11,13,20H2,1-2H3,(H,21,22,23)
InChIKeyOEKPDANBCTYDEQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.80
Rot. Bonds6

About ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 141300717) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
PubChem CID141300717
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nameethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(Nc3ccc(N)cc3)nc(C)n2)CC1
InChIInChI=1S/C19H26N6O2/c1-3-27-19(26)13-24-8-10-25(11-9-24)18-12-17(21-14(2)22-18)23-16-6-4-15(20)5-7-16/h4-7,12H,3,8-11,13,20H2,1-2H3,(H,21,22,23)
InChIKeyOEKPDANBCTYDEQ-UHFFFAOYSA-N
XLogP1.80
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287561
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 175102425
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (CID 141300717) is ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc(Nc3ccc(N)cc3)nc(C)n2)CC1.
What is the InChIKey of ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The InChIKey is OEKPDANBCTYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-3-27-19(26)13-24-8-10-25(11-9-24)18-12-17(21-14(2)22-18)23-16-6-4-15(20)5-7-16/h4-7,12H,3,8-11,13,20H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 370.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 141300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).