4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C18H18N6O2 — CID 23478227

IUPAC4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O2/c1-3-23(14-9-5-4-6-10-14)18-15(24(25)26)17(20-12-21-18)22-16-13(2)8-7-11-19-16/h4-12H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyYWUCUEOYPMDWRA-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.99
Rot. Bonds6

About 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine

4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 23478227) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID23478227
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O2/c1-3-23(14-9-5-4-6-10-14)18-15(24(25)26)17(20-12-21-18)22-16-13(2)8-7-11-19-16/h4-12H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyYWUCUEOYPMDWRA-UHFFFAOYSA-N
XLogP3.99
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 23478227) is 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(Nc2ncccc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is YWUCUEOYPMDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-3-23(14-9-5-4-6-10-14)18-15(24(25)26)17(20-12-21-18)22-16-13(2)8-7-11-19-16/h4-12H,3H2,1-2H3,(H,19,20,21,22).
What are the key properties of 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 350.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).