2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C16H22N6O3 — CID 3819173

IUPAC2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(NC(C)CC)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H22N6O3/c1-4-10(3)18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-8-12(9-7-11)25-5-2/h6-10H,4-5H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyWRFUSJRVQYOTKC-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.32
Rot. Bonds8

About 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3819173) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3819173
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(NC(C)CC)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H22N6O3/c1-4-10(3)18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-8-12(9-7-11)25-5-2/h6-10H,4-5H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyWRFUSJRVQYOTKC-UHFFFAOYSA-N
XLogP3.32
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.32
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-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 7509765
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3268515
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3819173) is 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(NC(C)CC)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is WRFUSJRVQYOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-4-10(3)18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-8-12(9-7-11)25-5-2/h6-10H,4-5H2,1-3H3,(H4,17,18,19,20,21).
What are the key properties of 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 346.39 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3819173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).