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

C10H12ClN5O3 — CID 114043344

IUPAC4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCc1nc(Cl)nc(N2CCCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O3/c1-6-8(16(18)19)9(14-10(11)13-6)15-4-2-3-12-7(17)5-15/h2-5H2,1H3,(H,12,17)
InChIKeyDEJHTAYRTIQTMT-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.67
Rot. Bonds2

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

4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 114043344) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID114043344
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC Name4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCc1nc(Cl)nc(N2CCCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O3/c1-6-8(16(18)19)9(14-10(11)13-6)15-4-2-3-12-7(17)5-15/h2-5H2,1H3,(H,12,17)
InChIKeyDEJHTAYRTIQTMT-UHFFFAOYSA-N
XLogP0.67
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)piperazin-2-one
CID 114045120
4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one
CID 81036173
1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 114043436
[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
CID 114043094
4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
CID 65363708
2-chloro-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidine
CID 114044381
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
4-(3,6-dichloro-1,2,4-triazin-5-yl)piperazin-2-one
CID 81036069
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80843367
4-[6-(methylamino)-5-nitropyrimidin-4-yl]piperazin-2-one
CID 112725374
4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
CID 65360969

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one (CID 114043344) is 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one is Cc1nc(Cl)nc(N2CCCNC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is DEJHTAYRTIQTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c1-6-8(16(18)19)9(14-10(11)13-6)15-4-2-3-12-7(17)5-15/h2-5H2,1H3,(H,12,17).
What are the key properties of 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one?
4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 285.69 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 114043344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).