N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C21H21N7O4 — CID 3113559

IUPACN-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H21N7O4/c1-12-19(28(31)32)20(25-17-8-4-15(5-9-17)23-13(2)29)27-21(22-12)26-18-10-6-16(7-11-18)24-14(3)30/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,22,25,26,27)
InChIKeyWJGRKDJAVLBEJA-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.10
Rot. Bonds7

About N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 3113559) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID3113559
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC NameN-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H21N7O4/c1-12-19(28(31)32)20(25-17-8-4-15(5-9-17)23-13(2)29)27-21(22-12)26-18-10-6-16(7-11-18)24-14(3)30/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,22,25,26,27)
InChIKeyWJGRKDJAVLBEJA-UHFFFAOYSA-N
XLogP4.10
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.10
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)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 3113559) is N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is WJGRKDJAVLBEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-12-19(28(31)32)20(25-17-8-4-15(5-9-17)23-13(2)29)27-21(22-12)26-18-10-6-16(7-11-18)24-14(3)30/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,22,25,26,27).
What are the key properties of N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-acetamidoanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 435.44 g/mol, XLogP of 4.10, 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)-6-methyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 3113559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).