2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate

C11H14N5O4P — CID 139686414

IUPAC2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate
SMILESNc1nccc(-c2ccnc(NCCOP(=O)(O)O)c2)n1
InChIInChI=1S/C11H14N5O4P/c12-11-15-4-2-9(16-11)8-1-3-13-10(7-8)14-5-6-20-21(17,18)19/h1-4,7H,5-6H2,(H,13,14)(H2,12,15,16)(H2,17,18,19)
InChIKeyUOEZVYJFBDZLED-UHFFFAOYSA-N
MW311.24 g/mol
LogP0.64
Rot. Bonds6

About 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate

2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate (PubChem CID 139686414) has the molecular formula C11H14N5O4P and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate
PubChem CID139686414
Molecular FormulaC11H14N5O4P
Molecular Weight311.24 g/mol
Exact Mass311.08
IUPAC Name2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate
SMILESNc1nccc(-c2ccnc(NCCOP(=O)(O)O)c2)n1
InChIInChI=1S/C11H14N5O4P/c12-11-15-4-2-9(16-11)8-1-3-13-10(7-8)14-5-6-20-21(17,18)19/h1-4,7H,5-6H2,(H,13,14)(H2,12,15,16)(H2,17,18,19)
InChIKeyUOEZVYJFBDZLED-UHFFFAOYSA-N
XLogP0.64
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate (CID 139686414) is 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate is Nc1nccc(-c2ccnc(NCCOP(=O)(O)O)c2)n1.
What is the InChIKey of 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate?
The InChIKey is UOEZVYJFBDZLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O4P/c12-11-15-4-2-9(16-11)8-1-3-13-10(7-8)14-5-6-20-21(17,18)19/h1-4,7H,5-6H2,(H,13,14)(H2,12,15,16)(H2,17,18,19).
What are the key properties of 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate?
2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate has a molecular weight of 311.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminopyrimidin-4-yl)-2-pyridinyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 139686414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).