N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C20H19N7O4 — CID 3094436

IUPACN-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C20H19N7O4/c1-12(28)22-14-3-7-16(8-4-14)24-19-18(27(30)31)11-21-20(26-19)25-17-9-5-15(6-10-17)23-13(2)29/h3-11H,1-2H3,(H,22,28)(H,23,29)(H2,21,24,25,26)
InChIKeyHNJBGZILIPINTO-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 3094436) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID3094436
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC NameN-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C20H19N7O4/c1-12(28)22-14-3-7-16(8-4-14)24-19-18(27(30)31)11-21-20(26-19)25-17-9-5-15(6-10-17)23-13(2)29/h3-11H,1-2H3,(H,22,28)(H,23,29)(H2,21,24,25,26)
InChIKeyHNJBGZILIPINTO-UHFFFAOYSA-N
XLogP3.79
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 3094436) is N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is HNJBGZILIPINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-12(28)22-14-3-7-16(8-4-14)24-19-18(27(30)31)11-21-20(26-19)25-17-9-5-15(6-10-17)23-13(2)29/h3-11H,1-2H3,(H,22,28)(H,23,29)(H2,21,24,25,26).
What are the key properties of N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 3094436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).