5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol

C12H21N5O3 — CID 107324058

IUPAC5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCCNc1ncnc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-2-6-13-11-10(17(19)20)12(16-9-15-11)14-7-4-3-5-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15,16)
InChIKeyGHADPNKJBRZVGK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.78
Rot. Bonds10

About 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol

5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 107324058) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID107324058
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCCNc1ncnc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-2-6-13-11-10(17(19)20)12(16-9-15-11)14-7-4-3-5-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15,16)
InChIKeyGHADPNKJBRZVGK-UHFFFAOYSA-N
XLogP1.78
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265

Frequently Asked Questions

What is the IUPAC name of 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol (CID 107324058) is 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol is CCCNc1ncnc(NCCCCCO)c1[N+](=O)[O-].
What is the InChIKey of 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is GHADPNKJBRZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-2-6-13-11-10(17(19)20)12(16-9-15-11)14-7-4-3-5-8-18/h9,18H,2-8H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol?
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 283.33 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 107324058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).