6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C18H16ClN5O2 — CID 23478254

IUPAC6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O2/c1-2-23(13-8-4-3-5-9-13)18-16(24(25)26)17(20-12-21-18)22-15-11-7-6-10-14(15)19/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyYFKLJPFMTCMMKO-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.94
Rot. Bonds6

About 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 23478254) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID23478254
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O2/c1-2-23(13-8-4-3-5-9-13)18-16(24(25)26)17(20-12-21-18)22-15-11-7-6-10-14(15)19/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyYFKLJPFMTCMMKO-UHFFFAOYSA-N
XLogP4.94
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.94
H-Bond Donors ≤ 51
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-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227
6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492976
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
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
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23478300

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 23478254) is 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is YFKLJPFMTCMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-2-23(13-8-4-3-5-9-13)18-16(24(25)26)17(20-12-21-18)22-15-11-7-6-10-14(15)19/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 369.81 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).