N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine

C12H13N5O3 — CID 63238244

IUPACN-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
SMILESNc1ccc(OCCNc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H13N5O3/c13-9-1-3-11(4-2-9)20-6-5-14-12-15-7-10(8-16-12)17(18)19/h1-4,7-8H,5-6,13H2,(H,14,15,16)
InChIKeyCPAYFPCMDNVJSK-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.46
Rot. Bonds6

About N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine

N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine (PubChem CID 63238244) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
PubChem CID63238244
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
SMILESNc1ccc(OCCNc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H13N5O3/c13-9-1-3-11(4-2-9)20-6-5-14-12-15-7-10(8-16-12)17(18)19/h1-4,7-8H,5-6,13H2,(H,14,15,16)
InChIKeyCPAYFPCMDNVJSK-UHFFFAOYSA-N
XLogP1.46
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]acetamide
CID 114162578
4-(5-nitropyrimidin-2-yl)oxyaniline
CID 61147692
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
CID 113434393
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine
CID 63871178
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine (CID 63238244) is N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine is Nc1ccc(OCCNc2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine?
The InChIKey is CPAYFPCMDNVJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-9-1-3-11(4-2-9)20-6-5-14-12-15-7-10(8-16-12)17(18)19/h1-4,7-8H,5-6,13H2,(H,14,15,16).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine?
N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine has a molecular weight of 275.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 63238244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).