N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide

C20H19N5O3 — CID 11501718

IUPACN-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCCN(C(C)=O)c1cccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H19N5O3/c1-3-24(14(2)26)18-6-4-5-15(13-18)19-11-12-21-20(23-19)22-16-7-9-17(10-8-16)25(27)28/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyHZJWPFYNSMDGAB-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.17
Rot. Bonds6

About N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide

N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 11501718) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide
PubChem CID11501718
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCCN(C(C)=O)c1cccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H19N5O3/c1-3-24(14(2)26)18-6-4-5-15(13-18)19-11-12-21-20(23-19)22-16-7-9-17(10-8-16)25(27)28/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyHZJWPFYNSMDGAB-UHFFFAOYSA-N
XLogP4.17
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.17
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

N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
N-(4-{5-[4-(butanoylamino)phenyl]pyrimidin-2-yl}phenyl)butanamide
CID 1272696
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
1-Methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819605
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide;hydrochloride
CID 145980658
N-[4-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide;hydrochloride
CID 145987566
6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 2764119
N-(3-methylphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
CID 6466372
(3-Nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine
CID 9860872
6-Nitro-7-(4-phenylimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
CID 10020705
N-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722184
N-methyl-N-[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722185

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide (CID 11501718) is N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide is CCN(C(C)=O)c1cccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is HZJWPFYNSMDGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-3-24(14(2)26)18-6-4-5-15(13-18)19-11-12-21-20(23-19)22-16-7-9-17(10-8-16)25(27)28/h4-13H,3H2,1-2H3,(H,21,22,23).
What are the key properties of N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide?
N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 377.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[2-(4-nitroanilino)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 11501718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).