1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C19H23N5O3 — CID 133285317

IUPAC1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(CC)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C19H23N5O3/c1-3-15-13-17(22-9-11-23(12-10-22)18(25)4-2)21-19(20-15)14-5-7-16(8-6-14)24(26)27/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyXJYXFLWJNREHJD-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 133285317) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID133285317
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(CC)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C19H23N5O3/c1-3-15-13-17(22-9-11-23(12-10-22)18(25)4-2)21-19(20-15)14-5-7-16(8-6-14)24(26)27/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyXJYXFLWJNREHJD-UHFFFAOYSA-N
XLogP2.67
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.67
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

cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 133499058
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
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
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
2-[4-[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768570
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
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
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 133285317) is 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(CC)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is XJYXFLWJNREHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-15-13-17(22-9-11-23(12-10-22)18(25)4-2)21-19(20-15)14-5-7-16(8-6-14)24(26)27/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 369.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133285317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).