methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

C18H21N5O3 — CID 109345200

IUPACmethyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C18H21N5O3/c1-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-5-3-13(4-6-14)18(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyFVGCHZVBAUQYPY-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.39
Rot. Bonds4

About methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109345200) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109345200
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)cc1
InChIInChI=1S/C18H21N5O3/c1-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-5-3-13(4-6-14)18(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyFVGCHZVBAUQYPY-UHFFFAOYSA-N
XLogP1.39
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
methyl 6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridazine-3-carboxylate
CID 108776741
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (CID 109345200) is methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)N3CCN(C)CC3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FVGCHZVBAUQYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-7-9-23(10-8-22)17(24)15-11-16(20-12-19-15)21-14-5-3-13(4-6-14)18(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109345200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).