6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine

C13H13ClN4O3 — CID 80880750

IUPAC6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-8-3-4-10(18(19)20)9(14)5-8/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyMWDQZYCKJWTDRS-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.54
Rot. Bonds4

About 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine

6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80880750) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
PubChem CID80880750
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H13ClN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-8-3-4-10(18(19)20)9(14)5-8/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyMWDQZYCKJWTDRS-UHFFFAOYSA-N
XLogP3.54
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.54
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-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80871465
4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
CID 63734023
6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 103589699
4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
CID 166192494
6-(4-bromophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80863794
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzamide
CID 80882078
5-propan-2-yl-6-(4-propoxyphenoxy)pyrimidin-4-amine
CID 80874994
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80869737
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
5-methoxy-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202406

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (CID 80880750) is 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is CC(C)c1c(N)ncnc1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is MWDQZYCKJWTDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-8-3-4-10(18(19)20)9(14)5-8/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80880750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).