N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide

C18H30N4O6 — CID 90073888

IUPACN-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide
SMILESCONC(=O)CCCCCOc1ccnc(OCCCCCC(=O)NOC)n1
InChIInChI=1S/C18H30N4O6/c1-25-21-15(23)9-5-3-7-13-27-17-11-12-19-18(20-17)28-14-8-4-6-10-16(24)22-26-2/h11-12H,3-10,13-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXPLGKOYCDLQFGQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.71
Rot. Bonds16

About N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide

N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide (PubChem CID 90073888) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide.

Molecular Properties

Compound NameN-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide
PubChem CID90073888
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC NameN-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide
SMILESCONC(=O)CCCCCOc1ccnc(OCCCCCC(=O)NOC)n1
InChIInChI=1S/C18H30N4O6/c1-25-21-15(23)9-5-3-7-13-27-17-11-12-19-18(20-17)28-14-8-4-6-10-16(24)22-26-2/h11-12H,3-10,13-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXPLGKOYCDLQFGQ-UHFFFAOYSA-N
XLogP1.71
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide?
The IUPAC name of N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide (CID 90073888) is N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide.
What is the SMILES notation for N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide?
The canonical SMILES for N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide is CONC(=O)CCCCCOc1ccnc(OCCCCCC(=O)NOC)n1.
What is the InChIKey of N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide?
The InChIKey is XPLGKOYCDLQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-25-21-15(23)9-5-3-7-13-27-17-11-12-19-18(20-17)28-14-8-4-6-10-16(24)22-26-2/h11-12H,3-10,13-14H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide?
N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide has a molecular weight of 398.46 g/mol, XLogP of 1.71, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-6-[2-[6-(methoxyamino)-6-oxohexoxy]pyrimidin-4-yl]oxyhexanamide is sourced from PubChem (CID 90073888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).