4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one

C15H16ClIN2O — CID 136873143

IUPAC4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C15H16ClIN2O/c1-8-5-6-9(7-10(8)16)13-18-12(15(2,3)4)11(17)14(20)19-13/h5-7H,1-4H3,(H,18,19,20)
InChIKeyXMWJCOAHXHPIHH-UHFFFAOYSA-N
MW402.66 g/mol
LogP4.30
Rot. Bonds1

About 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one

4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136873143) has the molecular formula C15H16ClIN2O and a molecular weight of 402.66 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136873143
Molecular FormulaC15H16ClIN2O
Molecular Weight402.66 g/mol
Exact Mass402.00
IUPAC Name4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C15H16ClIN2O/c1-8-5-6-9(7-10(8)16)13-18-12(15(2,3)4)11(17)14(20)19-13/h5-7H,1-4H3,(H,18,19,20)
InChIKeyXMWJCOAHXHPIHH-UHFFFAOYSA-N
XLogP4.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one (CID 136873143) is 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one is Cc1ccc(-c2nc(C(C)(C)C)c(I)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XMWJCOAHXHPIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2O/c1-8-5-6-9(7-10(8)16)13-18-12(15(2,3)4)11(17)14(20)19-13/h5-7H,1-4H3,(H,18,19,20).
What are the key properties of 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one?
4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 402.66 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136873143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).