3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

C21H25N5O3 — CID 1027292

IUPAC3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-15-16(2)22-17(3)23-21(15)25-12-4-11-24(13-14-25)20(27)10-7-18-5-8-19(9-6-18)26(28)29/h5-10H,4,11-14H2,1-3H3
InChIKeyZZCWOXDXTKPCSR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.06
Rot. Bonds4

About 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1027292) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1027292
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nc(C)c(C)c(N2CCCN(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-15-16(2)22-17(3)23-21(15)25-12-4-11-24(13-14-25)20(27)10-7-18-5-8-19(9-6-18)26(28)29/h5-10H,4,11-14H2,1-3H3
InChIKeyZZCWOXDXTKPCSR-UHFFFAOYSA-N
XLogP3.06
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1029547
(E)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 1027514
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 121113923
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922074
(E)-1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 121060058

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1027292) is 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1nc(C)c(C)c(N2CCCN(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is ZZCWOXDXTKPCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15-16(2)22-17(3)23-21(15)25-12-4-11-24(13-14-25)20(27)10-7-18-5-8-19(9-6-18)26(28)29/h5-10H,4,11-14H2,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1027292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).