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

C12H16N4O2 — CID 119138331

IUPACN-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=[N+]([O-])c1ccccc1CCNC1=NCCCN1
InChIInChI=1S/C12H16N4O2/c17-16(18)11-5-2-1-4-10(11)6-9-15-12-13-7-3-8-14-12/h1-2,4-5H,3,6-9H2,(H2,13,14,15)
InChIKeyDERZFYJJHOPTFQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.08
Rot. Bonds4

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

N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 119138331) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID119138331
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=[N+]([O-])c1ccccc1CCNC1=NCCCN1
InChIInChI=1S/C12H16N4O2/c17-16(18)11-5-2-1-4-10(11)6-9-15-12-13-7-3-8-14-12/h1-2,4-5H,3,6-9H2,(H2,13,14,15)
InChIKeyDERZFYJJHOPTFQ-UHFFFAOYSA-N
XLogP1.08
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.08
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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Related Compounds

N-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115601227
N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916811
2-[(2-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 10330581
N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112973
N-[2-(2-nitrophenyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 15175563
N-[2-(3-methylphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917745
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841
N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119148482
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
N-[2-(1H-pyrazol-4-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 127014926

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 119138331) is N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is O=[N+]([O-])c1ccccc1CCNC1=NCCCN1.
What is the InChIKey of N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is DERZFYJJHOPTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-16(18)11-5-2-1-4-10(11)6-9-15-12-13-7-3-8-14-12/h1-2,4-5H,3,6-9H2,(H2,13,14,15).
What are the key properties of N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 248.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 119138331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).