2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine

C12H10Cl2N4O3 — CID 80664200

IUPAC2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(COc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H10Cl2N4O3/c1-6-2-10(15)17-11(16-6)5-21-12-8(13)3-7(18(19)20)4-9(12)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyKZSNIBPSGJOWTE-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.16
Rot. Bonds4

About 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine

2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine (PubChem CID 80664200) has the molecular formula C12H10Cl2N4O3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine
PubChem CID80664200
Molecular FormulaC12H10Cl2N4O3
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(COc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H10Cl2N4O3/c1-6-2-10(15)17-11(16-6)5-21-12-8(13)3-7(18(19)20)4-9(12)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyKZSNIBPSGJOWTE-UHFFFAOYSA-N
XLogP3.16
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.16
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-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80654595
6-methyl-2-[(2,4,6-trimethylphenoxy)methyl]pyrimidin-4-amine
CID 80503710
2-[(2-chloro-4-methylphenoxy)methyl]-6-methylpyrimidin-4-amine
CID 80654623
2-chloro-6-[(2,6-dichloro-4-nitrophenoxy)methyl]pyridine
CID 79242700
2,6-dichloro-3-[(2,6-dichloro-4-nitrophenoxy)methyl]pyridine
CID 106994564
6-(2,6-dichloro-4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80873263
2-[(4-chloro-3-fluorophenoxy)methyl]-6-methylpyrimidin-4-amine
CID 82716054
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
CID 3051323
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
2-[(2-methoxyphenoxy)methyl]-6-methylpyrimidin-4-amine
CID 3051325
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine (CID 80664200) is 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(COc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine?
The InChIKey is KZSNIBPSGJOWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3/c1-6-2-10(15)17-11(16-6)5-21-12-8(13)3-7(18(19)20)4-9(12)14/h2-4H,5H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine?
2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine has a molecular weight of 329.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-nitrophenoxy)methyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 80664200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).