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

C13H23N5O3 — CID 106288935

IUPAC3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
SMILESCCNc1ncnc(NCC(O)C(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-4-9(5-2)10(19)7-15-13-11(18(20)21)12(14-6-3)16-8-17-13/h8-10,19H,4-7H2,1-3H3,(H2,14,15,16,17)
InChIKeyBLUJOAKYFRZXON-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.03
Rot. Bonds9

About 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol

3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol (PubChem CID 106288935) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
PubChem CID106288935
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
SMILESCCNc1ncnc(NCC(O)C(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-4-9(5-2)10(19)7-15-13-11(18(20)21)12(14-6-3)16-8-17-13/h8-10,19H,4-7H2,1-3H3,(H2,14,15,16,17)
InChIKeyBLUJOAKYFRZXON-UHFFFAOYSA-N
XLogP2.03
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.03
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 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol with MolForge

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Related Compounds

4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
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
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
CID 80843668
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
CID 80884987
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
CID 103679852
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol?
The IUPAC name of 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol (CID 106288935) is 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol?
The canonical SMILES for 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol is CCNc1ncnc(NCC(O)C(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol?
The InChIKey is BLUJOAKYFRZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-4-9(5-2)10(19)7-15-13-11(18(20)21)12(14-6-3)16-8-17-13/h8-10,19H,4-7H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol?
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol is sourced from PubChem (CID 106288935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).