2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C18H17ClN6O3 — CID 3371327

IUPAC2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN6O3/c1-2-28-14-8-6-12(7-9-14)21-17-15(25(26)27)16(20)23-18(24-17)22-13-5-3-4-11(19)10-13/h3-10H,2H2,1H3,(H4,20,21,22,23,24)
InChIKeyHRDBHQDZQAVLDF-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.51
Rot. Bonds7

About 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3371327) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3371327
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN6O3/c1-2-28-14-8-6-12(7-9-14)21-17-15(25(26)27)16(20)23-18(24-17)22-13-5-3-4-11(19)10-13/h3-10H,2H2,1H3,(H4,20,21,22,23,24)
InChIKeyHRDBHQDZQAVLDF-UHFFFAOYSA-N
XLogP4.51
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 7509765
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3819173
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3371327) is 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is HRDBHQDZQAVLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-2-28-14-8-6-12(7-9-14)21-17-15(25(26)27)16(20)23-18(24-17)22-13-5-3-4-11(19)10-13/h3-10H,2H2,1H3,(H4,20,21,22,23,24).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 400.83 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3371327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).