2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one

C10H15N5O2 — CID 177444003

IUPAC2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C2CCCC/C2=N\O)c(=O)[nH]1
InChIInChI=1S/C10H15N5O2/c11-8-7(9(16)14-10(12)13-8)5-3-1-2-4-6(5)15-17/h5,17H,1-4H2,(H5,11,12,13,14,16)/b15-6+
InChIKeyQGCNELBVAJIFSD-GIDUJCDVSA-N
MW237.26 g/mol
LogP0.42
Rot. Bonds1

About 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one (PubChem CID 177444003) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one
PubChem CID177444003
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C2CCCC/C2=N\O)c(=O)[nH]1
InChIInChI=1S/C10H15N5O2/c11-8-7(9(16)14-10(12)13-8)5-3-1-2-4-6(5)15-17/h5,17H,1-4H2,(H5,11,12,13,14,16)/b15-6+
InChIKeyQGCNELBVAJIFSD-GIDUJCDVSA-N
XLogP0.42
TPSA130.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one (CID 177444003) is 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one is Nc1nc(N)c(C2CCCC/C2=N\O)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one?
The InChIKey is QGCNELBVAJIFSD-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H15N5O2/c11-8-7(9(16)14-10(12)13-8)5-3-1-2-4-6(5)15-17/h5,17H,1-4H2,(H5,11,12,13,14,16)/b15-6+.
What are the key properties of 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one has a molecular weight of 237.26 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(2E)-2-hydroxyiminocyclohexyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 177444003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).