6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine

C18H14ClN5O5 — CID 22532778

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H14ClN5O5/c1-10-6-14(7-11(2)15(10)19)29-18-16(24(27)28)17(20-9-21-18)22-12-4-3-5-13(8-12)23(25)26/h3-9H,1-2H3,(H,20,21,22)
InChIKeyVPZSRCXXDTUHAU-UHFFFAOYSA-N
MW415.79 g/mol
LogP5.10
Rot. Bonds6

About 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine

6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 22532778) has the molecular formula C18H14ClN5O5 and a molecular weight of 415.79 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID22532778
Molecular FormulaC18H14ClN5O5
Molecular Weight415.79 g/mol
Exact Mass415.07
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H14ClN5O5/c1-10-6-14(7-11(2)15(10)19)29-18-16(24(27)28)17(20-9-21-18)22-12-4-3-5-13(8-12)23(25)26/h3-9H,1-2H3,(H,20,21,22)
InChIKeyVPZSRCXXDTUHAU-UHFFFAOYSA-N
XLogP5.10
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine (CID 22532778) is 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(Oc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is VPZSRCXXDTUHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5/c1-10-6-14(7-11(2)15(10)19)29-18-16(24(27)28)17(20-9-21-18)22-12-4-3-5-13(8-12)23(25)26/h3-9H,1-2H3,(H,20,21,22).
What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 415.79 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 22532778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).