3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid

C17H22N4O4 — CID 25210542

IUPAC3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
InChIKeyPLKKHOGCWCJFJX-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.42
Rot. Bonds10

About 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid

3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid (PubChem CID 25210542) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid
PubChem CID25210542
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
InChIKeyPLKKHOGCWCJFJX-UHFFFAOYSA-N
XLogP0.42
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid (CID 25210542) is 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid?
The InChIKey is PLKKHOGCWCJFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25).
What are the key properties of 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid?
3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butylamino]methyl]benzoic acid is sourced from PubChem (CID 25210542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).