2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one

C10H9ClN4O — CID 135909413

IUPAC2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESNc1ccc(-c2nc(CCl)cc(=O)[nH]2)nc1
InChIInChI=1S/C10H9ClN4O/c11-4-7-3-9(16)15-10(14-7)8-2-1-6(12)5-13-8/h1-3,5H,4,12H2,(H,14,15,16)
InChIKeyWEXIMUHIBVNFJN-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.15
Rot. Bonds2

About 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one

2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one (PubChem CID 135909413) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
PubChem CID135909413
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESNc1ccc(-c2nc(CCl)cc(=O)[nH]2)nc1
InChIInChI=1S/C10H9ClN4O/c11-4-7-3-9(16)15-10(14-7)8-2-1-6(12)5-13-8/h1-3,5H,4,12H2,(H,14,15,16)
InChIKeyWEXIMUHIBVNFJN-UHFFFAOYSA-N
XLogP1.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one (CID 135909413) is 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one is Nc1ccc(-c2nc(CCl)cc(=O)[nH]2)nc1.
What is the InChIKey of 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The InChIKey is WEXIMUHIBVNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-4-7-3-9(16)15-10(14-7)8-2-1-6(12)5-13-8/h1-3,5H,4,12H2,(H,14,15,16).
What are the key properties of 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one has a molecular weight of 236.66 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135909413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).