methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate

C19H21N5O4 — CID 109367543

IUPACmethyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)nc(C)n2)c1
InChIInChI=1S/C19H21N5O4/c1-13-20-16(11-17(21-13)24-8-6-23(12-25)7-9-24)18(26)22-15-5-3-4-14(10-15)19(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,22,26)
InChIKeyVJQPSPNMBBYOCX-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.10
Rot. Bonds5

About methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109367543) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109367543
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namemethyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)nc(C)n2)c1
InChIInChI=1S/C19H21N5O4/c1-13-20-16(11-17(21-13)24-8-6-23(12-25)7-9-24)18(26)22-15-5-3-4-14(10-15)19(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,22,26)
InChIKeyVJQPSPNMBBYOCX-UHFFFAOYSA-N
XLogP1.10
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.10
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

N-(2,6-dimethylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367498
N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367510
6-(4-formylpiperazin-1-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109367505
N-(2-cyanophenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367562
ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367561
N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326383
6-(4-formylpiperazin-1-yl)-2-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109367506
2-methyl-6-morpholin-4-yl-N-phenylpyrimidine-4-carboxamide
CID 109365407
N-(3-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109366981
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
6-(4-formylpiperazin-1-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109367441
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109367543) is methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(N3CCN(C=O)CC3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VJQPSPNMBBYOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-13-20-16(11-17(21-13)24-8-6-23(12-25)7-9-24)18(26)22-15-5-3-4-14(10-15)19(27)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 383.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).