4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one

C11H17N5O4 — CID 135765617

IUPAC4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c17-11-9(16(18)19)10(13-8-14-11)12-2-1-3-15-4-6-20-7-5-15/h8H,1-7H2,(H2,12,13,14,17)
InChIKeyUBNYRLMCFODNLR-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.19
Rot. Bonds6

About 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one

4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135765617) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135765617
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c17-11-9(16(18)19)10(13-8-14-11)12-2-1-3-15-4-6-20-7-5-15/h8H,1-7H2,(H2,12,13,14,17)
InChIKeyUBNYRLMCFODNLR-UHFFFAOYSA-N
XLogP-0.19
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one (CID 135765617) is 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is UBNYRLMCFODNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c17-11-9(16(18)19)10(13-8-14-11)12-2-1-3-15-4-6-20-7-5-15/h8H,1-7H2,(H2,12,13,14,17).
What are the key properties of 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one?
4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 283.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135765617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).