N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide

C20H26N8O5 — CID 121391934

IUPACN-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide
SMILESCC(=O)CN(CCN)C(=O)Cn1cc2c(nc1=O)Nc1c(OCCN=C(N)N)cccc1O2
InChIInChI=1S/C20H26N8O5/c1-12(29)9-27(7-5-21)16(30)11-28-10-15-18(26-20(28)31)25-17-13(3-2-4-14(17)33-15)32-8-6-24-19(22)23/h2-4,10H,5-9,11,21H2,1H3,(H4,22,23,24)(H,25,26,31)
InChIKeyGHJBOHMIGZMPTB-UHFFFAOYSA-N
MW458.48 g/mol
LogP-0.88
Rot. Bonds10

About N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide

N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide (PubChem CID 121391934) has the molecular formula C20H26N8O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide
PubChem CID121391934
Molecular FormulaC20H26N8O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC NameN-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide
SMILESCC(=O)CN(CCN)C(=O)Cn1cc2c(nc1=O)Nc1c(OCCN=C(N)N)cccc1O2
InChIInChI=1S/C20H26N8O5/c1-12(29)9-27(7-5-21)16(30)11-28-10-15-18(26-20(28)31)25-17-13(3-2-4-14(17)33-15)32-8-6-24-19(22)23/h2-4,10H,5-9,11,21H2,1H3,(H4,22,23,24)(H,25,26,31)
InChIKeyGHJBOHMIGZMPTB-UHFFFAOYSA-N
XLogP-0.88
TPSA193.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide (CID 121391934) is N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide is CC(=O)CN(CCN)C(=O)Cn1cc2c(nc1=O)Nc1c(OCCN=C(N)N)cccc1O2.
What is the InChIKey of N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide?
The InChIKey is GHJBOHMIGZMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O5/c1-12(29)9-27(7-5-21)16(30)11-28-10-15-18(26-20(28)31)25-17-13(3-2-4-14(17)33-15)32-8-6-24-19(22)23/h2-4,10H,5-9,11,21H2,1H3,(H4,22,23,24)(H,25,26,31).
What are the key properties of N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide?
N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide has a molecular weight of 458.48 g/mol, XLogP of -0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide is sourced from PubChem (CID 121391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).