methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate

C20H24ClN5O3 — CID 59690206

IUPACmethyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C20H24ClN5O3/c1-13(2)16-12-25(17-8-9-22-19(21)24-17)10-11-26(16)20(28)23-15-7-5-4-6-14(15)18(27)29-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,28)
InChIKeyDDAXBQBJDWKMPA-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate (PubChem CID 59690206) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate
PubChem CID59690206
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Namemethyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C20H24ClN5O3/c1-13(2)16-12-25(17-8-9-22-19(21)24-17)10-11-26(16)20(28)23-15-7-5-4-6-14(15)18(27)29-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,28)
InChIKeyDDAXBQBJDWKMPA-UHFFFAOYSA-N
XLogP3.30
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]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

4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide
CID 59689869
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
4-(2-chloropyrimidin-4-yl)-N-(2,6-dimethylphenyl)-2-propan-2-ylpiperazine-1-carboxamide
CID 59690655
acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
CID 158529541
ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
CID 59689550
methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 161015593
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59690270
methyl 2-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]benzoate
CID 3853279
methyl 2-[(2-methyl-6-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109365464
methyl 2-[[(4S)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29132347
methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate (CID 59690206) is methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C.
What is the InChIKey of methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate?
The InChIKey is DDAXBQBJDWKMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-13(2)16-12-25(17-8-9-22-19(21)24-17)10-11-26(16)20(28)23-15-7-5-4-6-14(15)18(27)29-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,28).
What are the key properties of methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate has a molecular weight of 417.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 59690206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).