4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C15H26N4O4 — CID 14698388

IUPAC4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNCCCCCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C15H26N4O4/c16-6-3-1-2-4-7-17-13-5-8-19(15(22)18-13)14-9-11(21)12(10-20)23-14/h5,8,11-12,14,20-21H,1-4,6-7,9-10,16H2,(H,17,18,22)/t11-,12+,14+/m0/s1
InChIKeyOVUKZURUFLDHKA-OUCADQQQSA-N
MW326.40 g/mol
LogP-0.19
Rot. Bonds9

About 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 14698388) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID14698388
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNCCCCCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C15H26N4O4/c16-6-3-1-2-4-7-17-13-5-8-19(15(22)18-13)14-9-11(21)12(10-20)23-14/h5,8,11-12,14,20-21H,1-4,6-7,9-10,16H2,(H,17,18,22)/t11-,12+,14+/m0/s1
InChIKeyOVUKZURUFLDHKA-OUCADQQQSA-N
XLogP-0.19
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 14698388) is 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is NCCCCCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OVUKZURUFLDHKA-OUCADQQQSA-N. The full InChI is InChI=1S/C15H26N4O4/c16-6-3-1-2-4-7-17-13-5-8-19(15(22)18-13)14-9-11(21)12(10-20)23-14/h5,8,11-12,14,20-21H,1-4,6-7,9-10,16H2,(H,17,18,22)/t11-,12+,14+/m0/s1.
What are the key properties of 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 326.40 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 14698388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).