methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

C17H18ClN5O3 — CID 112888629

IUPACmethyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C17H18ClN5O3/c1-26-16(25)12-2-3-13(18)14(10-12)20-17-19-5-4-15(21-17)23-8-6-22(11-24)7-9-23/h2-5,10-11H,6-9H2,1H3,(H,19,20,21)
InChIKeyJMHIKYROORTBHF-UHFFFAOYSA-N
MW375.82 g/mol
LogP1.94
Rot. Bonds5

About methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112888629) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112888629
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Namemethyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(N3CCN(C=O)CC3)n2)c1
InChIInChI=1S/C17H18ClN5O3/c1-26-16(25)12-2-3-13(18)14(10-12)20-17-19-5-4-15(21-17)23-8-6-22(11-24)7-9-23/h2-5,10-11H,6-9H2,1H3,(H,19,20,21)
InChIKeyJMHIKYROORTBHF-UHFFFAOYSA-N
XLogP1.94
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.94
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-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
N-(2,5-dichlorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888061
4-[2-(2-bromoanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888642
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112888629) is methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nccc(N3CCN(C=O)CC3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is JMHIKYROORTBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-26-16(25)12-2-3-13(18)14(10-12)20-17-19-5-4-15(21-17)23-8-6-22(11-24)7-9-23/h2-5,10-11H,6-9H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 375.82 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112888629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).