methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate

C19H20N6O4 — CID 19419735

IUPACmethyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CC(=O)OC)C(=O)C3)nc2)cc1
InChIInChI=1S/C19H20N6O4/c1-29-16(27)11-24-6-7-25(10-15(24)26)19(28)18-22-8-14(9-23-18)12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10-11H2,1H3,(H3,20,21)
InChIKeyLGSNVEHGEIQNPD-UHFFFAOYSA-N
MW396.41 g/mol
LogP-0.11
Rot. Bonds5

About methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate

methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 19419735) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
PubChem CID19419735
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CC(=O)OC)C(=O)C3)nc2)cc1
InChIInChI=1S/C19H20N6O4/c1-29-16(27)11-24-6-7-25(10-15(24)26)19(28)18-22-8-14(9-23-18)12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10-11H2,1H3,(H3,20,21)
InChIKeyLGSNVEHGEIQNPD-UHFFFAOYSA-N
XLogP-0.11
TPSA142.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 2-[2-oxo-4-(quinoxaline-2-carbonyl)piperazin-1-yl]acetate
CID 29068974
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 22098843
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 139628137
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetate
CID 22863886
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate (CID 19419735) is methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate is [H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CC(=O)OC)C(=O)C3)nc2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is LGSNVEHGEIQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-29-16(27)11-24-6-7-25(10-15(24)26)19(28)18-22-8-14(9-23-18)12-2-4-13(5-3-12)17(20)21/h2-5,8-9H,6-7,10-11H2,1H3,(H3,20,21).
What are the key properties of methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate?
methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 396.41 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 19419735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).