3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H22N6O3 — CID 133354892

IUPAC3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N6O3/c1-14-13-15(24(26)27)3-4-16(14)19-8-5-17(25)22-9-11-23(12-10-22)18-20-6-2-7-21-18/h2-4,6-7,13,19H,5,8-12H2,1H3
InChIKeyVOYYYDGWSGFSHS-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.84
Rot. Bonds6

About 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 133354892) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID133354892
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N6O3/c1-14-13-15(24(26)27)3-4-16(14)19-8-5-17(25)22-9-11-23(12-10-22)18-20-6-2-7-21-18/h2-4,6-7,13,19H,5,8-12H2,1H3
InChIKeyVOYYYDGWSGFSHS-UHFFFAOYSA-N
XLogP1.84
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.84
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

3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133279346
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(thieno[3,2-b]pyridin-7-ylamino)propan-1-one
CID 133354927
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
CID 27867983

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 133354892) is 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is VOYYYDGWSGFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-14-13-15(24(26)27)3-4-16(14)19-8-5-17(25)22-9-11-23(12-10-22)18-20-6-2-7-21-18/h2-4,6-7,13,19H,5,8-12H2,1H3.
What are the key properties of 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 370.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 133354892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).