4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

C10H14N6O3 — CID 102887830

IUPAC4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ncnc(N)c2[N+](=O)[O-])CC1=O
InChIInChI=1S/C10H14N6O3/c1-14-3-2-4-15(5-7(14)17)10-8(16(18)19)9(11)12-6-13-10/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyZQPXCSWOFJQSJZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.36
Rot. Bonds2

About 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102887830) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102887830
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ncnc(N)c2[N+](=O)[O-])CC1=O
InChIInChI=1S/C10H14N6O3/c1-14-3-2-4-15(5-7(14)17)10-8(16(18)19)9(11)12-6-13-10/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKeyZQPXCSWOFJQSJZ-UHFFFAOYSA-N
XLogP-0.36
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
4-(5-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888328
4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891462
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 80823756
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 114072849
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 102887830) is 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ncnc(N)c2[N+](=O)[O-])CC1=O.
What is the InChIKey of 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is ZQPXCSWOFJQSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-14-3-2-4-15(5-7(14)17)10-8(16(18)19)9(11)12-6-13-10/h6H,2-5H2,1H3,(H2,11,12,13).
What are the key properties of 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 266.26 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).