2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid

C18H19N5O4 — CID 67711525

IUPAC2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1cnc(-c2ccc(C(O)N3CCC(CC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O4/c19-15(20)13-8-21-16(22-9-13)10-1-3-11(4-2-10)17(26)23-6-5-12(18(23)27)7-14(24)25/h1-4,8-9,12,17,26H,5-7H2,(H3,19,20)(H,24,25)
InChIKeyTUHJXEVUGCPHKW-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.74
Rot. Bonds6

About 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 67711525) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID67711525
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1cnc(-c2ccc(C(O)N3CCC(CC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O4/c19-15(20)13-8-21-16(22-9-13)10-1-3-11(4-2-10)17(26)23-6-5-12(18(23)27)7-14(24)25/h1-4,8-9,12,17,26H,5-7H2,(H3,19,20)(H,24,25)
InChIKeyTUHJXEVUGCPHKW-UHFFFAOYSA-N
XLogP0.74
TPSA153.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.74
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 67711525) is 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1cnc(-c2ccc(C(O)N3CCC(CC(=O)O)C3=O)cc2)nc1.
What is the InChIKey of 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is TUHJXEVUGCPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c19-15(20)13-8-21-16(22-9-13)10-1-3-11(4-2-10)17(26)23-6-5-12(18(23)27)7-14(24)25/h1-4,8-9,12,17,26H,5-7H2,(H3,19,20)(H,24,25).
What are the key properties of 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 67711525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).