6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine

C19H18N4O3 — CID 22527047

IUPAC6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H18N4O3/c1-13-9-10-16(11-14(13)2)26-19-17(23(24)25)18(20-12-21-19)22(3)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyNWZKULQRVPZBTO-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.56
Rot. Bonds5

About 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine

6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine (PubChem CID 22527047) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
PubChem CID22527047
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H18N4O3/c1-13-9-10-16(11-14(13)2)26-19-17(23(24)25)18(20-12-21-19)22(3)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyNWZKULQRVPZBTO-UHFFFAOYSA-N
XLogP4.56
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
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

N-methyl-5-nitro-N-phenyl-6-pyridin-3-yloxypyrimidin-4-amine
CID 22527014
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
N-ethyl-6-(4-methoxyphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23477877
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine (CID 22527047) is 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine is Cc1ccc(Oc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine?
The InChIKey is NWZKULQRVPZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-9-10-16(11-14(13)2)26-19-17(23(24)25)18(20-12-21-19)22(3)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine has a molecular weight of 350.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 22527047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).