4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide

C9H12ClN5O3 — CID 136900986

IUPAC4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(c2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C9H12ClN5O3/c10-6-8(12-4-13-9(6)16)15-1-2-18-5(3-15)7(11)14-17/h4-5,17H,1-3H2,(H2,11,14)(H,12,13,16)
InChIKeyHIPVLENZOQZGNX-UHFFFAOYSA-N
MW273.68 g/mol
LogP-0.63
Rot. Bonds2

About 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide

4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 136900986) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide
PubChem CID136900986
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(c2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C9H12ClN5O3/c10-6-8(12-4-13-9(6)16)15-1-2-18-5(3-15)7(11)14-17/h4-5,17H,1-3H2,(H2,11,14)(H,12,13,16)
InChIKeyHIPVLENZOQZGNX-UHFFFAOYSA-N
XLogP-0.63
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide (CID 136900986) is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide is NC(=NO)C1CN(c2nc[nH]c(=O)c2Cl)CCO1.
What is the InChIKey of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is HIPVLENZOQZGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O3/c10-6-8(12-4-13-9(6)16)15-1-2-18-5(3-15)7(11)14-17/h4-5,17H,1-3H2,(H2,11,14)(H,12,13,16).
What are the key properties of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide?
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 273.68 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 136900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).