4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine

C11H8BrClN4O3 — CID 80878479

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nc(N)ncc1Cl
InChIInChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-8(17(18)19)9(5)20-10-7(13)4-15-11(14)16-10/h2-4H,1H3,(H2,14,15,16)
InChIKeyRXDPBAVFBBIKSK-UHFFFAOYSA-N
MW359.57 g/mol
LogP3.48
Rot. Bonds3

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine

4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine (PubChem CID 80878479) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
PubChem CID80878479
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nc(N)ncc1Cl
InChIInChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-8(17(18)19)9(5)20-10-7(13)4-15-11(14)16-10/h2-4H,1H3,(H2,14,15,16)
InChIKeyRXDPBAVFBBIKSK-UHFFFAOYSA-N
XLogP3.48
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 53.48
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

5-chloro-4-(2,5-dimethyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80880830
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
4-(2-bromo-5-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 103013780
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870756
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
5-chloro-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80871149
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-chloro-4-(4-methoxy-3-nitrophenoxy)pyrimidin-2-amine
CID 103202398
[6-(4-bromo-2-methyl-6-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80923460

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine (CID 80878479) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1nc(N)ncc1Cl.
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine?
The InChIKey is RXDPBAVFBBIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-8(17(18)19)9(5)20-10-7(13)4-15-11(14)16-10/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine?
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine has a molecular weight of 359.57 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine is sourced from PubChem (CID 80878479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).