N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide

C10H16N6O3 — CID 133303902

IUPACN-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H16N6O3/c1-7(17)12-4-3-5-15(2)10-13-6-8(16(18)19)9(11)14-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14)
InChIKeyXBODAEOKPFNOAZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP-0.07
Rot. Bonds6

About N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide

N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide (PubChem CID 133303902) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide
PubChem CID133303902
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC NameN-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H16N6O3/c1-7(17)12-4-3-5-15(2)10-13-6-8(16(18)19)9(11)14-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14)
InChIKeyXBODAEOKPFNOAZ-UHFFFAOYSA-N
XLogP-0.07
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide?
The IUPAC name of N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide (CID 133303902) is N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide is CC(=O)NCCCN(C)c1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide?
The InChIKey is XBODAEOKPFNOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c1-7(17)12-4-3-5-15(2)10-13-6-8(16(18)19)9(11)14-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14).
What are the key properties of N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide?
N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide has a molecular weight of 268.28 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide is sourced from PubChem (CID 133303902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).