2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol

C12H21N5O3 — CID 80832997

IUPAC2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
SMILESCCNc1ncnc(NC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-4-12(5-2,7-18)16-11-9(17(19)20)10(13-6-3)14-8-15-11/h8,18H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyHNWFORPABHIDRI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.78
Rot. Bonds8

About 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol

2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol (PubChem CID 80832997) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
PubChem CID80832997
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
SMILESCCNc1ncnc(NC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-4-12(5-2,7-18)16-11-9(17(19)20)10(13-6-3)14-8-15-11/h8,18H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyHNWFORPABHIDRI-UHFFFAOYSA-N
XLogP1.78
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol with MolForge

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Related Compounds

2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
CID 80843668
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]-2-ethylpropane-1,3-diol
CID 114072897
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
CID 80884987
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol (CID 80832997) is 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol is CCNc1ncnc(NC(CC)(CC)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is HNWFORPABHIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-12(5-2,7-18)16-11-9(17(19)20)10(13-6-3)14-8-15-11/h8,18H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 283.33 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 80832997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).