2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one

C8H11ClN4O2 — CID 154962316

IUPAC2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(Cl)[nH]c(=O)c1NCCOC
InChIInChI=1S/C8H11ClN4O2/c1-15-3-2-11-6-5(4-10)12-8(9)13-7(6)14/h4,10-11H,2-3H2,1H3,(H,12,13,14)/b10-4+
InChIKeyYDGRCSXTZQBRFE-ONNFQVAWSA-N
MW230.66 g/mol
LogP0.48
Rot. Bonds5

About 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one

2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one (PubChem CID 154962316) has the molecular formula C8H11ClN4O2 and a molecular weight of 230.66 g/mol. Its IUPAC name is 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one
PubChem CID154962316
Molecular FormulaC8H11ClN4O2
Molecular Weight230.66 g/mol
Exact Mass230.06
IUPAC Name2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(Cl)[nH]c(=O)c1NCCOC
InChIInChI=1S/C8H11ClN4O2/c1-15-3-2-11-6-5(4-10)12-8(9)13-7(6)14/h4,10-11H,2-3H2,1H3,(H,12,13,14)/b10-4+
InChIKeyYDGRCSXTZQBRFE-ONNFQVAWSA-N
XLogP0.48
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one (CID 154962316) is 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one is [H]/N=C/c1nc(Cl)[nH]c(=O)c1NCCOC.
What is the InChIKey of 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is YDGRCSXTZQBRFE-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H11ClN4O2/c1-15-3-2-11-6-5(4-10)12-8(9)13-7(6)14/h4,10-11H,2-3H2,1H3,(H,12,13,14)/b10-4+.
What are the key properties of 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one?
2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 230.66 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methanimidoyl-5-(2-methoxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 154962316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).