4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one

C13H23N5O4 — CID 167121674

IUPAC4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one
SMILESCNCCN(C(O)Cn1ccc(N)nc1=O)[C@H](CO)C(C)=O
InChIInChI=1S/C13H23N5O4/c1-9(20)10(8-19)18(6-4-15-2)12(21)7-17-5-3-11(14)16-13(17)22/h3,5,10,12,15,19,21H,4,6-8H2,1-2H3,(H2,14,16,22)/t10-,12?/m1/s1
InChIKeyJIHZNHGSRNVQRJ-RWANSRKNSA-N
MW313.36 g/mol
LogP-2.38
Rot. Bonds9

About 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one

4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one (PubChem CID 167121674) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one
PubChem CID167121674
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Name4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one
SMILESCNCCN(C(O)Cn1ccc(N)nc1=O)[C@H](CO)C(C)=O
InChIInChI=1S/C13H23N5O4/c1-9(20)10(8-19)18(6-4-15-2)12(21)7-17-5-3-11(14)16-13(17)22/h3,5,10,12,15,19,21H,4,6-8H2,1-2H3,(H2,14,16,22)/t10-,12?/m1/s1
InChIKeyJIHZNHGSRNVQRJ-RWANSRKNSA-N
XLogP-2.38
TPSA133.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one (CID 167121674) is 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one is CNCCN(C(O)Cn1ccc(N)nc1=O)[C@H](CO)C(C)=O.
What is the InChIKey of 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one?
The InChIKey is JIHZNHGSRNVQRJ-RWANSRKNSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-9(20)10(8-19)18(6-4-15-2)12(21)7-17-5-3-11(14)16-13(17)22/h3,5,10,12,15,19,21H,4,6-8H2,1-2H3,(H2,14,16,22)/t10-,12?/m1/s1.
What are the key properties of 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one?
4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one has a molecular weight of 313.36 g/mol, XLogP of -2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-hydroxy-2-[[(2R)-1-hydroxy-3-oxobutan-2-yl]-[2-(methylamino)ethyl]amino]ethyl]pyrimidin-2-one is sourced from PubChem (CID 167121674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).