methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate

C20H25N5O3 — CID 109326253

IUPACmethyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(C(=O)OC)cc3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-4-24-9-11-25(12-10-24)18(26)17-13-14(2)21-20(23-17)22-16-7-5-15(6-8-16)19(27)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23)
InChIKeyWQVFKNBKVYECTK-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.09
Rot. Bonds5

About methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109326253) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109326253
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(C(=O)OC)cc3)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-4-24-9-11-25(12-10-24)18(26)17-13-14(2)21-20(23-17)22-16-7-5-15(6-8-16)19(27)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23)
InChIKeyWQVFKNBKVYECTK-UHFFFAOYSA-N
XLogP2.09
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229
1-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 109326746
[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326236
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
(4-ethylpiperazin-1-yl)-[6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]methanone
CID 109326278
[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325954
[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321867
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
(4-ethylpiperazin-1-yl)-[6-methyl-2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109326189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 109326253) is methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate is CCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(C(=O)OC)cc3)n2)CC1.
What is the InChIKey of methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is WQVFKNBKVYECTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-4-24-9-11-25(12-10-24)18(26)17-13-14(2)21-20(23-17)22-16-7-5-15(6-8-16)19(27)28-3/h5-8,13H,4,9-12H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109326253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).