5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one

C10H7ClIN3O — CID 136970545

IUPAC5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(I)c2)c1Cl
InChIInChI=1S/C10H7ClIN3O/c11-8-9(13-5-14-10(8)16)15-7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)
InChIKeyPIUKIQKSQPIKDM-UHFFFAOYSA-N
MW347.54 g/mol
LogP2.77
Rot. Bonds2

About 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one

5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one (PubChem CID 136970545) has the molecular formula C10H7ClIN3O and a molecular weight of 347.54 g/mol. Its IUPAC name is 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
PubChem CID136970545
Molecular FormulaC10H7ClIN3O
Molecular Weight347.54 g/mol
Exact Mass346.93
IUPAC Name5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(I)c2)c1Cl
InChIInChI=1S/C10H7ClIN3O/c11-8-9(13-5-14-10(8)16)15-7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)
InChIKeyPIUKIQKSQPIKDM-UHFFFAOYSA-N
XLogP2.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one (CID 136970545) is 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc(I)c2)c1Cl.
What is the InChIKey of 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one?
The InChIKey is PIUKIQKSQPIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClIN3O/c11-8-9(13-5-14-10(8)16)15-7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one?
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one has a molecular weight of 347.54 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).