N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide

C14H15N5O4 — CID 86290996

IUPACN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C14H15N5O4/c1-9-16-6-10(14(15)18-9)7-17-13(20)8-23-12-4-2-11(3-5-12)19(21)22/h2-6H,7-8H2,1H3,(H,17,20)(H2,15,16,18)
InChIKeyWUTWVAZPXAGEMA-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.97
Rot. Bonds6

About N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 86290996) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide
PubChem CID86290996
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIInChI=1S/C14H15N5O4/c1-9-16-6-10(14(15)18-9)7-17-13(20)8-23-12-4-2-11(3-5-12)19(21)22/h2-6H,7-8H2,1H3,(H,17,20)(H2,15,16,18)
InChIKeyWUTWVAZPXAGEMA-UHFFFAOYSA-N
XLogP0.97
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide (CID 86290996) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide is Cc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c(N)n1.
What is the InChIKey of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is WUTWVAZPXAGEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9-16-6-10(14(15)18-9)7-17-13(20)8-23-12-4-2-11(3-5-12)19(21)22/h2-6H,7-8H2,1H3,(H,17,20)(H2,15,16,18).
What are the key properties of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide?
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 317.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 86290996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).