N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide

C24H20N6O4 — CID 177190723

IUPACN-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C24H20N6O4/c1-16-4-9-21(27-23(31)15-34-19-7-5-18(6-8-19)30(32)33)22(13-16)29-24-26-12-10-20(28-24)17-3-2-11-25-14-17/h2-14H,15H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyRDVDNLDSEWWWHG-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.52
Rot. Bonds8

About N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide

N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 177190723) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID177190723
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC NameN-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C24H20N6O4/c1-16-4-9-21(27-23(31)15-34-19-7-5-18(6-8-19)30(32)33)22(13-16)29-24-26-12-10-20(28-24)17-3-2-11-25-14-17/h2-14H,15H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyRDVDNLDSEWWWHG-UHFFFAOYSA-N
XLogP4.52
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
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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Related Compounds

2-(2-bromophenoxy)-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190661
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190729
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide
CID 177190735
2-(4-chlorophenoxy)-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190714
N-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yloxyacetamide
CID 110487929
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
N-(2-bromo-4-methylphenyl)-2-pyridin-3-yloxyacetamide
CID 110862951
N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine
CID 66957994
N-[4-(3-methylphenoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 7925013

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide (CID 177190723) is N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide is Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is RDVDNLDSEWWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-16-4-9-21(27-23(31)15-34-19-7-5-18(6-8-19)30(32)33)22(13-16)29-24-26-12-10-20(28-24)17-3-2-11-25-14-17/h2-14H,15H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 456.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 177190723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).