6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine

C13H14N4O3 — CID 80950579

IUPAC6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(N)cc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-5-12-15-11(14)8-13(16-12)20-10-7-4-3-6-9(10)17(18)19/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16)
InChIKeyITQUKJZUGXCPQO-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.71
Rot. Bonds5

About 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine

6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine (PubChem CID 80950579) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine
PubChem CID80950579
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine
SMILESCCCc1nc(N)cc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-5-12-15-11(14)8-13(16-12)20-10-7-4-3-6-9(10)17(18)19/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16)
InChIKeyITQUKJZUGXCPQO-UHFFFAOYSA-N
XLogP2.71
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(2-nitrophenoxy)pyrimidine-2,4-diamine
CID 80875321
6-(2-propoxyphenoxy)-2-propylpyrimidin-4-amine
CID 80942785
2-cyclopropyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80965952
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
6-(2-nitrophenoxy)-4-(trifluoromethyl)pyridin-2-amine
CID 102719899
6-naphthalen-2-yloxy-2-propylpyrimidin-4-amine
CID 80943062
2-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875828
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
6-(2-bromo-4-fluorophenoxy)-2-propylpyrimidin-4-amine
CID 80949844
6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80654595
6-(2,4-dichlorophenoxy)-2-propylpyrimidin-4-amine
CID 80950356
6-(2-nitrophenoxy)pyridazin-3-amine
CID 14294312

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine (CID 80950579) is 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine is CCCc1nc(N)cc(Oc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine?
The InChIKey is ITQUKJZUGXCPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-5-12-15-11(14)8-13(16-12)20-10-7-4-3-6-9(10)17(18)19/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16).
What are the key properties of 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine?
6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine has a molecular weight of 274.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine is sourced from PubChem (CID 80950579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).