4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine

C20H21N5O2 — CID 23478131

IUPAC4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-3-23(16-11-7-5-8-12-16)19-18(25(26)27)20(22-15-21-19)24(4-2)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3
InChIKeyCVJKYRGPVFWBSQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.70
Rot. Bonds7

About 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine

4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine (PubChem CID 23478131) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
PubChem CID23478131
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-3-23(16-11-7-5-8-12-16)19-18(25(26)27)20(22-15-21-19)24(4-2)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3
InChIKeyCVJKYRGPVFWBSQ-UHFFFAOYSA-N
XLogP4.70
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.70
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

6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
2-[cyanomethyl-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23478204
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23478138
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine (CID 23478131) is 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine?
The InChIKey is CVJKYRGPVFWBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-23(16-11-7-5-8-12-16)19-18(25(26)27)20(22-15-21-19)24(4-2)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3.
What are the key properties of 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine?
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).