N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide

C13H14N6O3 — CID 14999851

IUPACN-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
InChIKeyAKHBBXPUWYDYHT-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.10
Rot. Bonds4

About N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide

N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide (PubChem CID 14999851) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide
PubChem CID14999851
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC NameN-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
InChIKeyAKHBBXPUWYDYHT-UHFFFAOYSA-N
XLogP1.10
TPSA150.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
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-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide (CID 14999851) is N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide?
The InChIKey is AKHBBXPUWYDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18).
What are the key properties of N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide?
N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide has a molecular weight of 302.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-nitrophenyl]acetamide is sourced from PubChem (CID 14999851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).