3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid

C19H22N6O3 — CID 19419809

IUPAC3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CCC(=O)O)CC3)nc2)cc1
InChIInChI=1S/C19H22N6O3/c20-17(21)14-3-1-13(2-4-14)15-11-22-18(23-12-15)19(28)25-9-7-24(8-10-25)6-5-16(26)27/h1-4,11-12H,5-10H2,(H3,20,21)(H,26,27)
InChIKeyOHFFWZPRBMTCSB-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.66
Rot. Bonds6

About 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid

3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid (PubChem CID 19419809) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
PubChem CID19419809
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CCC(=O)O)CC3)nc2)cc1
InChIInChI=1S/C19H22N6O3/c20-17(21)14-3-1-13(2-4-14)15-11-22-18(23-12-15)19(28)25-9-7-24(8-10-25)6-5-16(26)27/h1-4,11-12H,5-10H2,(H3,20,21)(H,26,27)
InChIKeyOHFFWZPRBMTCSB-UHFFFAOYSA-N
XLogP0.66
TPSA136.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
CID 19419735
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
CID 162196373
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098578
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid (CID 19419809) is 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2cnc(C(=O)N3CCN(CCC(=O)O)CC3)nc2)cc1.
What is the InChIKey of 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The InChIKey is OHFFWZPRBMTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c20-17(21)14-3-1-13(2-4-14)15-11-22-18(23-12-15)19(28)25-9-7-24(8-10-25)6-5-16(26)27/h1-4,11-12H,5-10H2,(H3,20,21)(H,26,27).
What are the key properties of 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid?
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19419809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).