6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C16H21N5O2 — CID 23478169

IUPAC6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2/c1-3-5-11-17-15-14(21(22)23)16(19-12-18-15)20(4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3,(H,17,18,19)
InChIKeyYBQFMMJNTCDFGW-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.75
Rot. Bonds8

About 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 23478169) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID23478169
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2/c1-3-5-11-17-15-14(21(22)23)16(19-12-18-15)20(4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3,(H,17,18,19)
InChIKeyYBQFMMJNTCDFGW-UHFFFAOYSA-N
XLogP3.75
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
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-(3-methylbutyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477836
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 23478169) is 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CCCCNc1ncnc(N(CC)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is YBQFMMJNTCDFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-5-11-17-15-14(21(22)23)16(19-12-18-15)20(4-2)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3,(H,17,18,19).
What are the key properties of 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 315.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).