2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate

C15H17N5O5 — CID 11824204

IUPAC2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate
SMILESO=C(CN1CCCn2c1nc1ccccc1c2=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5/c21-13(16-6-9-25-20(23)24)10-18-7-3-8-19-14(22)11-4-1-2-5-12(11)17-15(18)19/h1-2,4-5H,3,6-10H2,(H,16,21)
InChIKeyQWFRXVYRIXPPIE-UHFFFAOYSA-N
MW347.33 g/mol
LogP-0.07
Rot. Bonds6

About 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate

2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate (PubChem CID 11824204) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate
PubChem CID11824204
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate
SMILESO=C(CN1CCCn2c1nc1ccccc1c2=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5/c21-13(16-6-9-25-20(23)24)10-18-7-3-8-19-14(22)11-4-1-2-5-12(11)17-15(18)19/h1-2,4-5H,3,6-10H2,(H,16,21)
InChIKeyQWFRXVYRIXPPIE-UHFFFAOYSA-N
XLogP-0.07
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6H-Pyrimido(2,1-b)quinazolin-6-one, 1,2,3,4-tetrahydro-
CID 209367
4(1H)-Quinazolinone, 2-(4-methyl-1-piperazinyl)-
CID 135399236
4(3H)-Quinazolinone, 2-morpholino-
CID 135413123
4(3H)-Quinazolinone, 2-((4-methyl-1-piperazinyl)methyl)-
CID 135481900
AR-434/41599876
CID 135399149
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429226
N-(benzylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2078551
2-(piperazin-1-ylmethyl)quinazolin-4(3H)-one
CID 135414585
3-(2-Methoxyethyl)-2-(1-piperazin-1-ylbutyl)quinazolin-4-one
CID 148372331
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 153574346
2,3-Dihydroimidazo[2,1-b]quinazolin-5(1H)-one
CID 604498

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate (CID 11824204) is 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate is O=C(CN1CCCn2c1nc1ccccc1c2=O)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate?
The InChIKey is QWFRXVYRIXPPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c21-13(16-6-9-25-20(23)24)10-18-7-3-8-19-14(22)11-4-1-2-5-12(11)17-15(18)19/h1-2,4-5H,3,6-10H2,(H,16,21).
What are the key properties of 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate?
2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate has a molecular weight of 347.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate is sourced from PubChem (CID 11824204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).