N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C11H14N4O2 — CID 110916811

IUPACN-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C11H14N4O2/c16-15(17)10-4-1-3-9(7-10)8-14-11-12-5-2-6-13-11/h1,3-4,7H,2,5-6,8H2,(H2,12,13,14)
InChIKeyPPENEYXHQBRYHJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.03
Rot. Bonds3

About N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110916811) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110916811
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC NameN-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C11H14N4O2/c16-15(17)10-4-1-3-9(7-10)8-14-11-12-5-2-6-13-11/h1,3-4,7H,2,5-6,8H2,(H2,12,13,14)
InChIKeyPPENEYXHQBRYHJ-UHFFFAOYSA-N
XLogP1.03
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110916811) is N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is O=[N+]([O-])c1cccc(CNC2=NCCCN2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is PPENEYXHQBRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-15(17)10-4-1-3-9(7-10)8-14-11-12-5-2-6-13-11/h1,3-4,7H,2,5-6,8H2,(H2,12,13,14).
What are the key properties of N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 234.26 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110916811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).