cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C21H25N5O3 — CID 133499058

IUPACcyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1cc(N2CCCN(C(=O)C3CC3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N5O3/c1-2-17-14-19(23-20(22-17)15-6-8-18(9-7-15)26(28)29)24-10-3-11-25(13-12-24)21(27)16-4-5-16/h6-9,14,16H,2-5,10-13H2,1H3
InChIKeyIXDOPZBEBJJXFG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.06
Rot. Bonds5

About cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133499058) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133499058
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Namecyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1cc(N2CCCN(C(=O)C3CC3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N5O3/c1-2-17-14-19(23-20(22-17)15-6-8-18(9-7-15)26(28)29)24-10-3-11-25(13-12-24)21(27)16-4-5-16/h6-9,14,16H,2-5,10-13H2,1H3
InChIKeyIXDOPZBEBJJXFG-UHFFFAOYSA-N
XLogP3.06
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60523910
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 56767841
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
1-(6-ethyl-2-phenylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 71564056
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 133499058) is cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCc1cc(N2CCCN(C(=O)C3CC3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IXDOPZBEBJJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-17-14-19(23-20(22-17)15-6-8-18(9-7-15)26(28)29)24-10-3-11-25(13-12-24)21(27)16-4-5-16/h6-9,14,16H,2-5,10-13H2,1H3.
What are the key properties of cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).