methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C18H21N5O3 — CID 109302322

IUPACmethyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-22-9-11-23(12-10-22)16(24)15-7-8-19-18(21-15)20-14-5-3-13(4-6-14)17(25)26-2/h3-8H,9-12H2,1-2H3,(H,19,20,21)
InChIKeyDNFGHRSLZHXMGB-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.39
Rot. Bonds4

About methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109302322) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109302322
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-22-9-11-23(12-10-22)16(24)15-7-8-19-18(21-15)20-14-5-3-13(4-6-14)17(25)26-2/h3-8H,9-12H2,1-2H3,(H,19,20,21)
InChIKeyDNFGHRSLZHXMGB-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-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109302322) is methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C)CC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is DNFGHRSLZHXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-9-11-23(12-10-22)16(24)15-7-8-19-18(21-15)20-14-5-3-13(4-6-14)17(25)26-2/h3-8H,9-12H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-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-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109302322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).