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

C18H19N5O4 — CID 109302944

IUPACmethyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H19N5O4/c1-27-17(26)13-2-4-14(5-3-13)20-18-19-7-6-15(21-18)16(25)23-10-8-22(12-24)9-11-23/h2-7,12H,8-11H2,1H3,(H,19,20,21)
InChIKeyUSKLEUFKLVRJKS-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.92
Rot. Bonds5

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

methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109302944) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109302944
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H19N5O4/c1-27-17(26)13-2-4-14(5-3-13)20-18-19-7-6-15(21-18)16(25)23-10-8-22(12-24)9-11-23/h2-7,12H,8-11H2,1H3,(H,19,20,21)
InChIKeyUSKLEUFKLVRJKS-UHFFFAOYSA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208836

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109302944) is methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is USKLEUFKLVRJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-27-17(26)13-2-4-14(5-3-13)20-18-19-7-6-15(21-18)16(25)23-10-8-22(12-24)9-11-23/h2-7,12H,8-11H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 369.38 g/mol, XLogP of 0.92, 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-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109302944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).