6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine

C12H21N5O2 — CID 80817413

IUPAC6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCC(CC)Nc1ncnc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-4-7-9(5-2)16-12-10(17(18)19)11(13-6-3)14-8-15-12/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyGFSJTZBPGTWTAQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.81
Rot. Bonds8

About 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 80817413) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
PubChem CID80817413
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCC(CC)Nc1ncnc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-4-7-9(5-2)16-12-10(17(18)19)11(13-6-3)14-8-15-12/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyGFSJTZBPGTWTAQ-UHFFFAOYSA-N
XLogP2.81
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
6-N-ethyl-4-N-hexan-3-yl-5-methylpyrimidine-4,6-diamine
CID 80818385
6-N,5-diethyl-4-N-hexan-3-ylpyrimidine-4,6-diamine
CID 80818386
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine (CID 80817413) is 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine is CCCC(CC)Nc1ncnc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is GFSJTZBPGTWTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-7-9(5-2)16-12-10(17(18)19)11(13-6-3)14-8-15-12/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80817413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).