N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine

C12H12N4O2 — CID 107588093

IUPACN-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
SMILESCC(Nc1cncnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2/c1-9(15-11-6-13-8-14-7-11)10-3-2-4-12(5-10)16(17)18/h2-9,15H,1H3
InChIKeyLUPXOVOAYVDWRC-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.56
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine

N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine (PubChem CID 107588093) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
PubChem CID107588093
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
SMILESCC(Nc1cncnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2/c1-9(15-11-6-13-8-14-7-11)10-3-2-4-12(5-10)16(17)18/h2-9,15H,1H3
InChIKeyLUPXOVOAYVDWRC-UHFFFAOYSA-N
XLogP2.56
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine (CID 107588093) is N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine is CC(Nc1cncnc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine?
The InChIKey is LUPXOVOAYVDWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9(15-11-6-13-8-14-7-11)10-3-2-4-12(5-10)16(17)18/h2-9,15H,1H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine?
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine has a molecular weight of 244.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine is sourced from PubChem (CID 107588093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).