2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol

C9H15N5O4 — CID 141313147

IUPAC2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
SMILESNc1ncc([N+](=O)[O-])c(NCCC(CO)CO)n1
InChIInChI=1S/C9H15N5O4/c10-9-12-3-7(14(17)18)8(13-9)11-2-1-6(4-15)5-16/h3,6,15-16H,1-2,4-5H2,(H3,10,11,12,13)
InChIKeyPCFNMJSCNORBFG-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.63
Rot. Bonds7

About 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol

2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol (PubChem CID 141313147) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
PubChem CID141313147
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
SMILESNc1ncc([N+](=O)[O-])c(NCCC(CO)CO)n1
InChIInChI=1S/C9H15N5O4/c10-9-12-3-7(14(17)18)8(13-9)11-2-1-6(4-15)5-16/h3,6,15-16H,1-2,4-5H2,(H3,10,11,12,13)
InChIKeyPCFNMJSCNORBFG-UHFFFAOYSA-N
XLogP-0.63
TPSA147.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
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-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045446
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
2-[(2-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylacetamide
CID 114044387
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 106262701
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852
4-N-(1-cyclopropylpropan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 114044760
5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine
CID 114045369
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 114043882

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol (CID 141313147) is 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol is Nc1ncc([N+](=O)[O-])c(NCCC(CO)CO)n1.
What is the InChIKey of 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol?
The InChIKey is PCFNMJSCNORBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-9-12-3-7(14(17)18)8(13-9)11-2-1-6(4-15)5-16/h3,6,15-16H,1-2,4-5H2,(H3,10,11,12,13).
What are the key properties of 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol?
2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol has a molecular weight of 257.25 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol is sourced from PubChem (CID 141313147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).